Subjects -> CHEMISTRY (Total: 1021 journals)
    - ANALYTICAL CHEMISTRY (59 journals)
    - CHEMISTRY (746 journals)
    - CRYSTALLOGRAPHY (23 journals)
    - ELECTROCHEMISTRY (28 journals)
    - INORGANIC CHEMISTRY (45 journals)
    - ORGANIC CHEMISTRY (49 journals)
    - PHYSICAL CHEMISTRY (71 journals)

CHEMISTRY (746 journals)                  1 2 3 4 | Last

Showing 1 - 200 of 735 Journals sorted alphabetically
Accounts of Materials Research     Hybrid Journal  
Accreditation and Quality Assurance: Journal for Quality, Comparability and Reliability in Chemical Measurement     Hybrid Journal   (Followers: 36)
ACS Applied Polymer Materials     Hybrid Journal   (Followers: 14)
ACS Catalysis     Hybrid Journal   (Followers: 76)
ACS Chemical Neuroscience     Hybrid Journal   (Followers: 25)
ACS Combinatorial Science     Hybrid Journal   (Followers: 25)
ACS Macro Letters     Hybrid Journal   (Followers: 34)
ACS Materials Letters     Open Access   (Followers: 3)
ACS Medicinal Chemistry Letters     Hybrid Journal   (Followers: 49)
ACS Nano     Hybrid Journal   (Followers: 448)
ACS Photonics     Hybrid Journal   (Followers: 19)
ACS Symposium Series     Full-text available via subscription   (Followers: 3)
ACS Synthetic Biology     Hybrid Journal   (Followers: 40)
Acta Chemica Iasi     Open Access   (Followers: 8)
Acta Chemica Malaysia     Open Access  
Acta Chimica Slovaca     Open Access   (Followers: 4)
Acta Chimica Slovenica     Open Access   (Followers: 2)
Acta Chromatographica     Full-text available via subscription   (Followers: 9)
Acta Facultatis Medicae Naissensis     Open Access   (Followers: 1)
Acta Metallurgica Sinica (English Letters)     Hybrid Journal   (Followers: 10)
Acta Scientifica Naturalis     Open Access   (Followers: 3)
adhäsion KLEBEN & DICHTEN     Hybrid Journal   (Followers: 9)
Adhesion Adhesives & Sealants     Hybrid Journal   (Followers: 10)
Adsorption Science & Technology     Open Access   (Followers: 9)
Advanced Electronic Materials     Hybrid Journal   (Followers: 7)
Advanced Functional Materials     Hybrid Journal   (Followers: 81)
Advanced Journal of Chemistry, Section A     Open Access   (Followers: 15)
Advanced Journal of Chemistry, Section B     Open Access   (Followers: 14)
Advanced Science Focus     Free   (Followers: 7)
Advanced Theory and Simulations     Hybrid Journal   (Followers: 5)
Advanced Therapeutics     Hybrid Journal   (Followers: 1)
Advances in Chemical Engineering and Science     Open Access   (Followers: 108)
Advances in Chemical Science     Open Access   (Followers: 50)
Advances in Chemistry     Open Access   (Followers: 39)
Advances in Chemistry     Full-text available via subscription   (Followers: 6)
Advances in Colloid and Interface Science     Full-text available via subscription   (Followers: 21)
Advances in Drug Research     Full-text available via subscription   (Followers: 27)
Advances in Environmental Chemistry     Open Access   (Followers: 11)
Advances in Enzyme Research     Open Access   (Followers: 13)
Advances in Fluorine Science     Full-text available via subscription   (Followers: 8)
Advances in Fuel Cells     Full-text available via subscription   (Followers: 20)
Advances in Heterocyclic Chemistry     Full-text available via subscription   (Followers: 11)
Advances in Materials Physics and Chemistry     Open Access   (Followers: 35)
Advances in Nanoparticles     Open Access   (Followers: 20)
Advances in Organometallic Chemistry     Full-text available via subscription   (Followers: 20)
Advances in Polymer Science     Hybrid Journal   (Followers: 53)
Advances in Protein Chemistry     Full-text available via subscription   (Followers: 19)
Advances in Protein Chemistry and Structural Biology     Full-text available via subscription   (Followers: 22)
Advances in Quantum Chemistry     Full-text available via subscription   (Followers: 7)
Advances in Science and Technology     Full-text available via subscription   (Followers: 17)
Aerosol Science and Engineering     Hybrid Journal  
African Journal of Bacteriology Research     Open Access  
African Journal of Chemical Education     Open Access   (Followers: 6)
African Journal of Pure and Applied Chemistry     Open Access   (Followers: 7)
Aggregate     Open Access   (Followers: 3)
Agrokémia és Talajtan     Full-text available via subscription   (Followers: 3)
Al-Kimia : Jurnal Penelitian Sains Kimia     Open Access  
Alchemy : Journal of Chemistry     Open Access   (Followers: 5)
Alchemy : Jurnal Penelitian Kimia     Open Access   (Followers: 2)
Alkaloids: Chemical and Biological Perspectives     Full-text available via subscription   (Followers: 2)
Alotrop     Open Access  
AMB Express     Open Access   (Followers: 1)
Ambix     Hybrid Journal   (Followers: 3)
American Journal of Biochemistry and Biotechnology     Open Access   (Followers: 71)
American Journal of Biochemistry and Molecular Biology     Open Access   (Followers: 24)
American Journal of Chemistry     Open Access   (Followers: 41)
American Journal of Plant Physiology     Open Access   (Followers: 13)
Analyst     Full-text available via subscription   (Followers: 40)
Analytical Science Advances     Open Access   (Followers: 2)
Angewandte Chemie     Hybrid Journal   (Followers: 235)
Angewandte Chemie International Edition     Hybrid Journal   (Followers: 353)
Annales Universitatis Mariae Curie-Sklodowska, sectio AA – Chemia     Open Access   (Followers: 1)
Annals of Clinical Chemistry and Laboratory Medicine     Open Access   (Followers: 8)
Annual Reports in Computational Chemistry     Full-text available via subscription   (Followers: 4)
Annual Reports Section A (Inorganic Chemistry)     Full-text available via subscription   (Followers: 6)
Annual Reports Section B (Organic Chemistry)     Full-text available via subscription   (Followers: 9)
Annual Review of Chemical and Biomolecular Engineering     Full-text available via subscription   (Followers: 13)
Annual Review of Food Science and Technology     Full-text available via subscription   (Followers: 16)
Antiviral Chemistry and Chemotherapy     Open Access   (Followers: 2)
Applied Organometallic Chemistry     Hybrid Journal   (Followers: 12)
Applied Spectroscopy     Full-text available via subscription   (Followers: 27)
Applied Surface Science     Hybrid Journal   (Followers: 33)
Arabian Journal of Chemistry     Open Access   (Followers: 6)
ARKIVOC     Open Access   (Followers: 1)
Asian Journal of Applied Chemistry Research     Open Access   (Followers: 2)
Asian Journal of Biochemistry     Open Access   (Followers: 3)
Asian Journal of Chemical Sciences     Open Access   (Followers: 1)
Asian Journal of Chemistry and Pharmaceutical Sciences     Open Access   (Followers: 2)
Asian Journal of Physical and Chemical Sciences     Open Access   (Followers: 3)
Atomization and Sprays     Full-text available via subscription   (Followers: 8)
Australian Journal of Chemistry     Hybrid Journal   (Followers: 7)
Autophagy     Hybrid Journal   (Followers: 7)
Avances en Quimica     Open Access  
Biochemical Pharmacology     Hybrid Journal   (Followers: 11)
Biochemistry     Hybrid Journal   (Followers: 484)
Biochemistry Insights     Open Access   (Followers: 7)
Biochemistry Research International     Open Access   (Followers: 6)
BioChip Journal     Hybrid Journal  
Bioinorganic Chemistry and Applications     Open Access   (Followers: 11)
Biointerface Research in Applied Chemistry     Open Access   (Followers: 3)
Biointerphases     Open Access   (Followers: 1)
Biology, Medicine, & Natural Product Chemistry     Open Access   (Followers: 4)
Biomacromolecules     Hybrid Journal   (Followers: 27)
Biomass Conversion and Biorefinery     Partially Free   (Followers: 11)
Biomedical Chromatography     Hybrid Journal   (Followers: 6)
Biomolecular NMR Assignments     Hybrid Journal   (Followers: 4)
BioNanoScience     Partially Free   (Followers: 6)
Bioorganic & Medicinal Chemistry     Hybrid Journal   (Followers: 213)
Bioorganic & Medicinal Chemistry Letters     Hybrid Journal   (Followers: 88)
Bioorganic Chemistry     Hybrid Journal   (Followers: 10)
Biopolymers     Hybrid Journal   (Followers: 18)
Biosensors     Open Access   (Followers: 4)
Biotechnic and Histochemistry     Hybrid Journal   (Followers: 1)
Bitácora Digital     Open Access  
Boletin de la Sociedad Chilena de Quimica     Open Access  
Bulletin of Institute of Chemistry and Chemical Technology, Mongolian Academy of Sciences     Open Access  
Bulletin of the Chemical Society of Ethiopia     Open Access   (Followers: 1)
Bulletin of the Chemical Society of Japan     Full-text available via subscription   (Followers: 26)
Bulletin of the Korean Chemical Society     Hybrid Journal   (Followers: 1)
C - Journal of Carbon Research     Open Access   (Followers: 5)
Cakra Kimia (Indonesian E-Journal of Applied Chemistry)     Open Access  
Canadian Association of Radiologists Journal     Full-text available via subscription   (Followers: 2)
Canadian Journal of Chemistry     Hybrid Journal   (Followers: 13)
Canadian Mineralogist     Full-text available via subscription   (Followers: 7)
Carbohydrate Polymer Technologies and Applications     Open Access   (Followers: 3)
Carbohydrate Polymers     Hybrid Journal   (Followers: 13)
Carbohydrate Research     Hybrid Journal   (Followers: 26)
Carbon     Hybrid Journal   (Followers: 76)
Catalysis Reviews: Science and Engineering     Hybrid Journal   (Followers: 9)
Catalysis Science and Technology     Hybrid Journal   (Followers: 13)
Catalysis Surveys from Asia     Hybrid Journal   (Followers: 4)
Catalysts     Open Access   (Followers: 14)
Cell Reports Physical Science     Open Access  
Cellulose     Hybrid Journal   (Followers: 17)
Cereal Chemistry     Full-text available via subscription   (Followers: 6)
ChemBioEng Reviews     Full-text available via subscription   (Followers: 3)
ChemCatChem     Hybrid Journal   (Followers: 11)
Chemical and Engineering News     Free   (Followers: 25)
Chemical Bulletin of Kazakh National University     Open Access  
Chemical Communications     Full-text available via subscription   (Followers: 88)
Chemical Engineering Research and Design     Hybrid Journal   (Followers: 28)
Chemical Physics Letters : X     Open Access   (Followers: 4)
Chemical Research in Chinese Universities     Hybrid Journal   (Followers: 4)
Chemical Research in Toxicology     Hybrid Journal   (Followers: 25)
Chemical Reviews     Hybrid Journal   (Followers: 265)
Chemical Science     Open Access   (Followers: 44)
Chemical Science International Journal     Open Access   (Followers: 1)
Chemical Technology     Open Access   (Followers: 71)
Chemical Vapor Deposition     Hybrid Journal   (Followers: 5)
Chemie in Unserer Zeit     Hybrid Journal   (Followers: 56)
Chemie-Ingenieur-Technik (Cit)     Hybrid Journal   (Followers: 23)
ChemInform     Hybrid Journal   (Followers: 9)
Chemistry     Open Access  
Chemistry & Biodiversity     Hybrid Journal   (Followers: 7)
Chemistry & Biology     Full-text available via subscription   (Followers: 31)
Chemistry & Industry     Full-text available via subscription   (Followers: 8)
Chemistry - A European Journal     Hybrid Journal   (Followers: 224)
Chemistry - An Asian Journal     Hybrid Journal   (Followers: 20)
Chemistry Africa : A Journal of the Tunisian Chemical Society     Hybrid Journal  
Chemistry and Materials Research     Open Access   (Followers: 24)
Chemistry Central Journal     Open Access   (Followers: 5)
Chemistry Education Research and Practice     Free   (Followers: 8)
Chemistry Education Review     Open Access   (Followers: 5)
Chemistry in Education     Open Access   (Followers: 9)
Chemistry Letters     Full-text available via subscription   (Followers: 49)
Chemistry of Heterocyclic Compounds     Hybrid Journal   (Followers: 4)
Chemistry of Materials     Hybrid Journal   (Followers: 336)
Chemistry of Natural Compounds     Hybrid Journal   (Followers: 10)
Chemistry World     Full-text available via subscription   (Followers: 20)
Chemistry-Didactics-Ecology-Metrology     Open Access   (Followers: 1)
ChemistryOpen     Open Access   (Followers: 1)
ChemistrySelect     Hybrid Journal  
Chemistry–Methods     Open Access   (Followers: 2)
Chemkon - Chemie Konkret, Forum Fuer Unterricht Und Didaktik     Hybrid Journal  
ChemNanoMat     Hybrid Journal   (Followers: 1)
Chemoecology     Hybrid Journal   (Followers: 3)
Chemometrics and Intelligent Laboratory Systems     Hybrid Journal   (Followers: 14)
Chemosensors     Open Access   (Followers: 1)
ChemPhotoChem     Hybrid Journal  
ChemPhysChem     Hybrid Journal   (Followers: 14)
ChemPlusChem     Hybrid Journal   (Followers: 2)
Chempublish Journal     Open Access   (Followers: 1)
ChemSystemsChem     Hybrid Journal   (Followers: 2)
ChemTexts     Hybrid Journal   (Followers: 1)
CHIMIA International Journal for Chemistry     Open Access   (Followers: 2)
Chinese Journal of Chemistry     Hybrid Journal   (Followers: 6)
Chinese Journal of Polymer Science     Hybrid Journal   (Followers: 13)
Chromatographia     Hybrid Journal   (Followers: 22)
Chromatography     Open Access   (Followers: 3)
Chromatography Research International     Open Access   (Followers: 5)
Ciencia     Open Access   (Followers: 1)
Clay Minerals     Hybrid Journal   (Followers: 9)
Cogent Chemistry     Open Access   (Followers: 3)
Colloid and Interface Science Communications     Open Access  
Colloid and Polymer Science     Hybrid Journal   (Followers: 12)
Colloids and Interfaces     Open Access  
Colloids and Surfaces B: Biointerfaces     Hybrid Journal   (Followers: 8)
Combinatorial Chemistry & High Throughput Screening     Hybrid Journal   (Followers: 4)
Combustion Science and Technology     Hybrid Journal   (Followers: 24)
Comments on Inorganic Chemistry: A Journal of Critical Discussion of the Current Literature     Hybrid Journal   (Followers: 2)

        1 2 3 4 | Last

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ISSN (Online) 2624-8549
Published by MDPI Homepage  [238 journals]
  • Chemistry, Vol. 3, Pages 444-453: Chloropentaphenyldisiloxane—Model
           Study on Intermolecular Interactions in the Crystal Structure of a
           Monofunctionalized Disiloxane

    • Authors: Jonathan O. Bauer, Tobias Götz
      First page: 444
      Abstract: Small functional siloxane units have gained great interest as molecular model systems for mimicking more complex silicate structures both in nature and in materials chemistry. The crystal structure of chloropentaphenyldisiloxane, which was synthesized for the first time, was elucidated by single-crystal X-ray diffraction analysis. The molecular crystal packing was studied in detail using state-of-the-art Hirshfeld surface analysis together with a two-dimensional fingerprint mapping of the intermolecular interactions. It was found that the phenyl C–H bonds act as donors for both weak C–H···π and C–H···Cl hydrogen bond interactions. The influence of intramolecular Si–O–Si bond parameters on the acceptor capability of functional groups in intermolecular hydrogen bond interactions is discussed.
      Citation: Chemistry
      PubDate: 2021-03-29
      DOI: 10.3390/chemistry3020033
      Issue No: Vol. 3, No. 2 (2021)
  • Chemistry, Vol. 3, Pages 454-508: Polyprotic Acids and Beyond—An
           Algebraic Approach

    • Authors: Harald Kalka
      First page: 454
      Abstract: For an N-protic acid–base system, the set of nonlinear equations (i.e., mass action and balance laws) provides a simple analytical solution/formula for any integer N ≥ 1. The approach is applicable for the general case of zwitterionic acids HNA+Z (e.g., amino acids, NTA, and EDTA), which includes (i) the “ordinary acids” as a special case (Z = 0) and (ii) surface complexation. Examples are presented for N = 1 to 6. The high-N perspective allows classification of equivalence points (including isoionic and isoelectric points). Principally, there are two main approaches to N-protic acids: one from hydrochemistry and one “outside inorganic hydrochemistry”. They differ in many ways: the choice of the reference state (either HNA or A−N), the reaction type (dissociation or association), the type/nature of the acidity constants, and the structure of the formulas. Once the (nonlinear) conversion between the two approaches is established, we obtain a systematics of acidity constants (macroscopic, microscopic, cumulative, and Simms). Finally, from the viewpoint of statistical mechanics (canonical isothermal–isobaric ensemble), buffer capacities, buffer intensities, and higher pH derivatives are actually fluctuations in the form of variance, skewness, and kurtosis.
      Citation: Chemistry
      PubDate: 2021-04-07
      DOI: 10.3390/chemistry3020034
      Issue No: Vol. 3, No. 2 (2021)
  • Chemistry, Vol. 3, Pages 509-510: Supramolecular Chemistry in the 3rd

    • Authors: Catherine E. Housecroft
      First page: 509
      Abstract: The description of supramolecular chemistry as “chemistry beyond the molecule” (Jean-Marie Lehn, 1987 Nobel Lecture and Gautam R [...]
      Citation: Chemistry
      PubDate: 2021-04-08
      DOI: 10.3390/chemistry3020035
      Issue No: Vol. 3, No. 2 (2021)
  • Chemistry, Vol. 3, Pages 511-524: Molecular Docking and Molecular Dynamics
           Simulation Studies of Quinoline-3-Carboxamide Derivatives with DDR
           Kinases–Selectivity Studies towards ATM Kinase

    • Authors: Srimadhavi Ravi, Bhanu Priya, Pankaj Dubey, Vijay Thiruvenkatam, Sivapriya Kirubakaran
      First page: 511
      Abstract: Quinoline-3-carboxamides are an essential class of drug-like small molecules that are known to inhibit the phosphatidylinositol 3-kinase-related kinases (PIKK) family kinases. The quinoline nitrogen is shown to bind to the hinge region of the kinases, making them competitive inhibitors of adenosine triphosphate (ATP). We have previously designed and synthesized quinoline-3-carboxamides as potential ataxia telangiectasia mutated (ATM) kinase inhibitors to function as an adjuvant treatment with DNA damaging agents. This article discusses the molecular docking studies performed with these derivatives with the DNA damage and response (DDR) kinases-ATM, ataxia telangiectasia and rad3 related (ATR), and DNA dependent protein kinase catalytic subunit (DNA-PKcs) and highlights their selectivity towards ATM kinase. Docking studies were also performed with mTOR and PI3Kγ, which are close homologs of the DDR kinases. Molecular dynamics simulations were performed for one of the inhibitors against all the enzymes to establish the stability of the interactions involved. Finally, the absorption, distribution, metabolism, and excretion (ADME) properties of the inhibitors were predicted using the QikProp manual in Maestro. In conclusion, the molecules synthesized showed high selectivity towards the ATM kinase in comparison with the other kinases, though the sequence similarity between them was relatively high.
      Citation: Chemistry
      PubDate: 2021-04-11
      DOI: 10.3390/chemistry3020036
      Issue No: Vol. 3, No. 2 (2021)
  • Chemistry, Vol. 3, Pages 525-531: The Impact of Structural Defects on
           Iodine Adsorption in UiO-66

    • Authors: John Maddock, Xinchen Kang, Lifei Liu, Buxing Han, Sihai Yang, Martin Schröder
      First page: 525
      Abstract: Radioactive I2 (iodine) produced as a by-product of nuclear fission poses a risk to public health if released into the environment, and it is thus vital to develop materials that can capture I2 vapour. Materials designed for the capture and storage of I2 must have a high uptake capacity and be stable for long-term storage due the long half-life of 129I. UiO-66 is a highly stable and readily tuneable metal-organic framework (MOF) into which defect sites can be introduced. Here, a defective form of UiO-66 (UiO-66-FA) was synthesised and the presence of missing cluster moieties confirmed using confocal fluorescence microscopy and gas sorption measurements. The uptake of I2 vapour in UiO-66-FA was measured using thermal gravimetric analysis coupled mass spectrometry (TGA-MS) to be 2.25 g g−1, almost twice that (1.17 g g−1) of the pristine UiO-66. This study will inspire the design of new efficient I2 stores based upon MOFs incorporating structural defects.
      Citation: Chemistry
      PubDate: 2021-04-12
      DOI: 10.3390/chemistry3020037
      Issue No: Vol. 3, No. 2 (2021)
  • Chemistry, Vol. 3, Pages 532-549: Exploitation of Baird Aromaticity and
           Clar’s Rule for Tuning the Triplet Energies of Polycyclic Aromatic

    • Authors: Felix Plasser
      First page: 532
      Abstract: Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive. Here, we study, using density functional theory, the triplet states of four biphenylene-derived PAHs finding dramatically different triplet excitation energies for closely related isomeric structures. These differences are rationalised using a qualitative description of Clar sextets and Baird quartets, quantified in terms of nucleus independent chemical shifts, and represented graphically through a recently developed method for visualising chemical shielding tensors (VIST). The results are further interpreted in terms of a 2D rigid rotor model of aromaticity and through an analysis of the natural transition orbitals involved in the triplet excited states showing good consistency between the different viewpoints. We believe that this work constitutes an important step in consolidating these varying viewpoints of electronically excited states.
      Citation: Chemistry
      PubDate: 2021-04-14
      DOI: 10.3390/chemistry3020038
      Issue No: Vol. 3, No. 2 (2021)
  • Chemistry, Vol. 3, Pages 550-577: Carbohydrate-Based Azacrown Ethers in
           Asymmetric Syntheses

    • Authors: István Orbán, Péter Bakó, Zsolt Rapi
      First page: 550
      Abstract: Carbohydrate-based crown ethers represent a special group of chiral phase transfer catalysts. Several derivatives of these macrocycles have been synthesized in our research group. Among these compounds, monoaza-15-crown-5 lariat ethers proved to be effective phase transfer and enantioselective catalysts in certain reactions. Those chiral azacrown ethers incorporating various carbohydrate moieties in the macrocyclic structure are reviewed, which generated asymmetric induction in reactions, such as Michael addition, epoxidation of enones, Darzens condensation and Michael-initiated ring-closure (MIRC) reaction. Effects on the catalytic activity of the structural changes are the focus.
      Citation: Chemistry
      PubDate: 2021-04-15
      DOI: 10.3390/chemistry3020039
      Issue No: Vol. 3, No. 2 (2021)
  • Chemistry, Vol. 3, Pages 578-584: Absolute Configuration of In Situ
           Crystallized (+)-γ-Decalactone

    • Authors: Michael Patzer, Nils Nöthling, Richard Goddard, Christian W. Lehmann
      First page: 578
      Abstract: Knowledge about the absolute configuration of small bioactive organic molecules is essential in pharmaceutical research because enantiomers can exhibit considerably different effects on living organisms. X-ray crystallography enables chemists to determine the absolute configuration of an enantiopure compound due to anomalous dispersion. Here, we present the determination of the absolute configuration of the flavoring agent (+)-γ-decalactone, which is liquid under ambient conditions. Single crystals were grown from the liquid in a glass capillary by in situ cryo-crystallization. Diffraction data collection was performed using Cu-Kα radiation. The absolute configuration was confirmed. The molecule consists of a linear aliphatic non-polar backbone and a polar lactone head. In the solid state, layers of polar and non-polar sections of the molecule alternating along the c-axis of the unit cell are observed. In favorable cases, this method of absolute configuration determination of pure liquid (bioactive) agents or liquid products from asymmetric catalysis is a convenient alternative to conventional methods of absolute structure determination, such as optical rotatory dispersion, vibrational circular dichroism, ultraviolet-visible spectroscopy, use of chiral shift reagents in proton NMR and Coulomb explosion imaging.
      Citation: Chemistry
      PubDate: 2021-04-21
      DOI: 10.3390/chemistry3020040
      Issue No: Vol. 3, No. 2 (2021)
  • Chemistry, Vol. 3, Pages 585-597: Solid Phase Nitrosylation of
           Enantiomeric Cobalt(II) Complexes

    • Authors: Mads Sondrup Møller, Morten Czochara Liljedahl, Vickie McKee, Christine J. McKenzie
      First page: 585
      Abstract: Accompanied by a change in color from red to black, the enantiomorphic phases of the cobalt complexes of a chiral salen ligand (L2−, Co(L)·CS2, and Co(L) (L = LS,S or LR,R)) chemisorb NO (g) at atmospheric pressure and rt over hours for the CS2 solvated phase, and within seconds for the desolvated phase. NO is installed as an axial nitrosyl ligand. Aligned but unconnected voids in the CS2 desorbed Co(LR,R)·CS2 structure indicate conduits for the directional desorption of CS2 and reversible sorption of NO, which occur without loss of crystallinity. Vibrational circular dichroism (VCD) spectra have been recorded for both hands of LH2, Zn(L), Co(L)·CS2, Co(L), Co(NO)(L), and Co(NO)(L)·CS2, revealing significant differences between the solution-state and solid-state spectra. Chiral induction enables the detection of the νNO band in both condensed states, and surprisingly also the achiral lattice solvent (CS2 (νCS at 1514 cm−1)) in the solid-state VCD. Solution-state spectra of the paramagnetic Co(II) complex shows a nearly 10-fold enhancement and more extensive inversion of polarity of the vibrations of dominant VCD bands compared to the spectra of the diamagnetic compounds. This enhancement is less pronounced when there are fewer polarity inversions in the solid state VCD spectra.
      Citation: Chemistry
      PubDate: 2021-04-28
      DOI: 10.3390/chemistry3020041
      Issue No: Vol. 3, No. 2 (2021)
  • Chemistry, Vol. 3, Pages 598-611: Erdmann’s Anion—An Inexpensive and
           Useful Species for the Crystallization of Illicit Drugs after Street

    • Authors: Matthew R. Wood, Sandra Mikhael, Ivan Bernal, Roger A. Lalancette
      First page: 598
      Abstract: Erdmann’s anion [1,6-diammino tetranitrocobaltate(III)] is useful in the isolation and crystallization of recently confiscated street drugs needing to be identified and catalogued. The protonated form of such drugs forms excellent crystals with that anion; moreover, Erdmann’s salts are considerably less expensive than the classically used AuCl4− anion to isolate them, while preparation of high-quality crystals is equally easy in both cases. We describe the preparation and structures of the K+CoH6N6O8− and NH4+CoH6N7O8−, salts of Erdmann’s. In addition, herein are described the preparations of this anion’s salts with cocaine (C17H28CoN7O12), with methamphetamine (C10H22CoN7O8), and with methylone (C22H34CoN8O14), whose preparation and stereochemistry had been characterized by the old AuCl4− salts methodology. For all species in this report, the space groups and cell constants were determined at 296 and 100 K, looking for possible thermally induced polymorphism—none was found. Since the structures were essentially identical at the two temperatures studied, we discuss only the 100 K results. Complete spheres of data accessible to a Bruker ApexII diffractometer with Cu–Kα radiation, λ = 1.54178 Å, were recorded and used in the refinements. Using the refined single crystal structural data for the street drugs, we computed their X-ray powder diffraction patterns, which are beneficial as quick identification standards in law enforcement work.
      Citation: Chemistry
      PubDate: 2021-04-30
      DOI: 10.3390/chemistry3020042
      Issue No: Vol. 3, No. 2 (2021)
  • Chemistry, Vol. 3, Pages 612-629: Assessment of Computational Tools for
           Predicting Supramolecular Synthons

    • Authors: Bhupinder Sandhu, Ann McLean, Abhijeet S. Sinha, John Desper, Christer B. Aakerӧy
      First page: 612
      Abstract: The ability to predict the most likely supramolecular synthons in a crystalline solid is a valuable starting point for subsequently predicting the full crystal structure of a molecule with multiple competing molecular recognition sites. Energy and informatics-based prediction models based on molecular electrostatic potentials (MEPs), hydrogen-bond energies (HBE), hydrogen-bond propensity (HBP), and hydrogen-bond coordination (HBC) were applied to the crystal structures of twelve pyrazole-based molecules. HBE, the most successful method, correctly predicted 100% of the experimentally observed primary intermolecular-interactions, followed by HBP (87.5%), and HBC = MEPs (62.5%). A further HBC analysis suggested a risk of synthon crossover and synthon polymorphism in molecules with multiple binding sites. These easy-to-use models (based on just 2-D chemical structure) can offer a valuable risk assessment of potential formulation challenges.
      Citation: Chemistry
      PubDate: 2021-05-03
      DOI: 10.3390/chemistry3020043
      Issue No: Vol. 3, No. 2 (2021)
  • Chemistry, Vol. 3, Pages 28-38: On the 3D → 2D Isomerization of

    • Authors: Josep M. Oliva-Enrich, Ibon Alkorta, José Elguero, Maxime Ferrer, José I. Burgos
      First page: 28
      Abstract: By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).
      Citation: Chemistry
      PubDate: 2021-01-01
      DOI: 10.3390/chemistry3010003
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 39-44: Solid-State 2H NMR Study for Deuterated
           Phenylene Dynamics in a Crystalline Gyroscope-Like Molecule

    • Authors: Wataru Setaka, Kentaro Yamaguchi, Mitsuo Kira
      First page: 39
      Abstract: Molecular rotors have earned substantial popularity in recent times, owing to the unique dependence of its crystalline properties on the rotational dynamics of the rotor. We have recently reported the synthesis and crystal structure of a phenylene-bridged macrocage as a gyroscope-like molecule in the crystalline state. The dynamics of the phenylene moiety was probed by solid-state 13C CP/MAS proton dipolar dephasing NMR spectroscopy. Herein, solid-state 2H NMR studies were performed to study the dynamics of the gyroscope-like molecule with a deuterated rotor in the crystalline state. A spectrum with a narrow line shape was obtained at 300 K. The facile exchange among three stationary states, which was observed by X-ray crystallography, was clearly confirmed. Additionally, a crystal-to-crystal phase transition that switches the motion of the rotor was observed in the DSC analysis of the powdered sample.
      Citation: Chemistry
      PubDate: 2021-01-07
      DOI: 10.3390/chemistry3010004
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 45-73: Monofluorophosphates—New Examples and a
           Survey of the PO3F2− Anion

    • Authors: Matthias Weil
      First page: 45
      Abstract: During a systematic study of monofluorophosphates, i.e., compounds comprising the tetrahedral anion PO3F2−, twelve, for the most part new, compounds were obtained from aqueous solutions. Crystal structure refinements based on single crystal X-ray diffraction data revealed the previously unknown crystal structures of CdPO3F(H2O)2, Cr2(PO3F)3(H2O)18.8, Pb2(PO3F)Cl2(H2O), (NH4)2M(PO3F)2(H2O)2 (M = Mg, Mn, Co), NH4Cr(PO3F)2(H2O)6, NH4Cu2(H3O2)(PO3F)2, (NH4)2Zn(PO3F)2(H2O)0.2, and (NH4)2Zn3(PO3F)4(H2O), as well as redeterminations of ZnPO3F(H2O)2.5 and (NH4)2Ni(PO3F)2(H2O)6. From the previously unknown crystal structures, CdPO3F(H2O)2 (space group P1¯), Cr2(PO3F)3(H2O)18.8 (P1¯), Pb2(PO3F)Cl2(H2O) (Pnma), NH4Cr(PO3F)2(H2O)6 (R3¯m), (NH4)2Zn(PO3F)2(H2O)0.2 (C2/c), and (NH4)2Zn3(PO3F)4(H2O) (I4¯3d) each crystallizes in an unique crystal structure, whereas compounds (NH4)2M(PO3F)2(H2O)2 (M = Mg, Co) crystallize in the (NH4)2Cu(PO3F)2(H2O)2 type of structure (C2/m) and (NH4)2Mn(PO3F)2(H2O)2 in a subgroup thereof (P21/n, with a klassengleiche relationship of index 2), and NH4Cu2(H3O2)(PO3F)2 (C2/m) crystallizes isotypically with natrochalcite-type KCu2(H3O2)(SO4)2. A survey on the PO3F2− anion, including database entries of all inorganic compounds comprising this group, revealed mean bond lengths of P–O = 1.506(13) Å, P–F = 1.578(20) Å, and angles of O–P–O = 113.7(1.7)° and O–P–F = 104.8(1.7)°, using a dataset of 88 independent PO3F2− anions or entities. For those crystal structures of monofluorophosphates where hydrogen bonding is present, in the vast majority of cases, hydrogen bonds of the type D–H···F–P (D = O, N) are not developed.
      Citation: Chemistry
      PubDate: 2021-01-07
      DOI: 10.3390/chemistry3010005
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 74-93: Unveiling the Unexpected Reactivity of
           Electrophilic Diazoalkanes in [3+2] Cycloaddition Reactions within
           Molecular Electron Density Theory

    • Authors: Luis R. Domingo, Mar Ríos-Gutiérrez, Nivedita Acharjee
      First page: 74
      Abstract: The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6-311G (d,p) computational level. These pmr-type 32CA reactions follow an asynchronous one-step mechanism with activation enthalpies ranging from 17.7 to 27.9 kcal·mol−1 in acetonitrile. The high exergonic character of these reactions makes them irreversible. The presence of electron-withdrawing (EW) substituents in the DAA increases the activation enthalpies, in complete agreement with the experimental slowing-down of the reactions, but contrary to the Conceptual DFT prediction. Despite the nucleophilic and electrophilic character of the reagents, the global electron density transfer at the TSs indicates rather non-polar 32CA reactions. The present MEDT study establishes the depopulation of the N–N–C core in this series of DAAs with the increase of the EW character of the substituents present at the carbon center is responsible for the experimentally found deceleration.
      Citation: Chemistry
      PubDate: 2021-01-10
      DOI: 10.3390/chemistry3010006
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 94-103: Lattice Dynamics of KAgF3 Perovskite,
           Unique 1D Antiferromagnet

    • Authors: Kacper Koteras, Jakub Gawraczyński, Mariana Derzsi, Zoran Mazej, Wojciech Grochala
      First page: 94
      Abstract: Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF3 perovskite, a low-dimensional magnetic fluoroargentate(II). Twelve bands in the spectra of KAgF3 were assigned to either IR active or Raman active modes, reaching excellent correlation with experimental values (R2 > 0.997). Low-temperature Raman measurements indicate that the intriguing spin-Peierls-like phase transition at 230 K is an order–disorder transition and it does not strongly impact the vibrational structure of the material.
      Citation: Chemistry
      PubDate: 2021-01-19
      DOI: 10.3390/chemistry3010007
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 104-115: Synthesis and Photostability of
           Cyclooctatetraene-Substituted Free Base Porphyrins

    • Authors: Joanna Buczyńska, Agnieszka Gajewska, Aleksander Gorski, Barbara Golec, Krzysztof Nawara, Renata Rybakiewicz, Jacek Waluk
      First page: 104
      Abstract: A series of free base meso-tetraarylporphyrins functionalized with substituents containing one, two, and four cyclooctatetraene (COT) moieties have been obtained and characterized by spectral and photophysical studies. Three COT-free porphyrins served as reference compounds. COT is a triplet quencher, well-known to enhance the photostability of several, but not all, fluorophores. In the case of porphyrins, substitution with COT improves photostability in zinc derivatives, but for free bases, the effect is the opposite. We show that placing the COT moiety further from the free base porphyrin core enhances the photostability when the COT group lies in the direct vicinity of the macrocycle. The quantum yields of photobleaching inversely correlate with porphyrin oxidation potentials. An improvement in photostability in both COT-containing and COT-free porphyrins can be achieved by screening the porphyrin core from oxygen by switching from tolyl to mesityl substituents. This leads to a decrease in the photobleaching quantum yield, even though triplet lifetimes are longer. The results confirm the involvement of oxygen in the photodegradation of porphyrins.
      Citation: Chemistry
      PubDate: 2021-01-21
      DOI: 10.3390/chemistry3010008
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 116-125: Exchange Speed of Four-Component
           Nanorotors Correlates with Hammett Substituent Constants

    • Authors: Yi-Fan Li, Amit Ghosh, Pronay Kumar Biswas, Suchismita Saha, Michael Schmittel
      First page: 116
      Abstract: Three distinct four-component supramolecular nanorotors were prepared, using, for the first time, bipyridine instead of phenanthroline stations in the stator. Following our established self-sorting protocol to multicomponent nanodevices, the nanorotors were self-assembled by mixing the stator, rotators with various pyridine head groups, copper(I) ions and 1,4-diazabicyclo[2.2.2]octane (DABCO). Whereas the exchange of a phenanthroline vs. a bipyridine station did not entail significant changes in the rotational exchange frequency, the para-substituents at the pyridine head group of the rotator had drastic consequences on the speed: 4-OMe (k298 = 35 kHz), 4-H (k298 = 77 kHz) and 4-NO2 (k298 = 843 kHz). The exchange frequency (log k) showed an excellent linear correlation with both the Hammett substituent constants and log K of the copper(I)–ligand interaction, proving that rotator–copper(I) bond cleavage is the key determining factor in the rate-determining step.
      Citation: Chemistry
      PubDate: 2021-01-22
      DOI: 10.3390/chemistry3010009
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 126-137: Understanding Conformational
           Polymorphism in Ganciclovir: A Holistic Approach

    • Authors: Lorella Spiteri, Ulrich Baisch, Liana Vella-Zarb
      First page: 126
      Abstract: We present a holistic crystallographic study of the antiviral ganciclovir, including insights into its solid-state behavior, which could prove useful during drug development, making the process more sustainable. A newly developed methodology was used incorporating a combination of statistical and thermodynamic approaches, which can be applied to various crystalline materials. We demonstrate how the chemical environment and orientation of a functional group can affect its accessibility for participation in hydrogen bonding. The difference in the nature and strength of intermolecular contacts between the two anhydrous forms, exposed through full interaction maps and Hirshfeld surfaces, leads to the manifestation of conformational polymorphism. Variations in the intramolecular geometry and intermolecular interactions of both forms of ganciclovir were identified as possible predictors for their relative thermodynamic stability. It was shown through energy frameworks how the extensive supramolecular network of contacts in form I causes a higher level of compactness and lower enthalpy relative to form II. The likelihood of the material to exhibit polymorphism was assessed through a hydrogen bond propensity model, which predicted a high probability associated with the formation of other relatively stable forms. However, this model failed to classify the stability of form I appropriately, suggesting that it might not have fully captured the collective impacts which govern polymorphic stability.
      Citation: Chemistry
      PubDate: 2021-01-26
      DOI: 10.3390/chemistry3010010
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 138-145: A Versatile Tripodal Ligand for
           Sensitizing Lanthanide (LnIII) Ions and Color Tuning

    • Authors: Rodney A. Tigaa, Raul E. Ortega, Xinsong Lin, Geoffrey F. Strouse
      First page: 138
      Abstract: Lanthanide (LnIII) ions were successfully chelated and sensitized with a tripodal ligand. The absolute LnIII-centered emission efficiencies were ~3% for both the europium(III) (EuIII) and terbium (TbIII) complexes and up to 54% for the cerium(III) (CeIII) complex. The differences in emission quantum yields for the early lanthanides (CeIII) and the mid lanthanides (EuIII and TbIII) were attributed to their d–f and f–f nature, respectively. Despite the low quantum yield of the EuIII complex, the combination of the residual ligand fluorescence and the red EuIII emission resulted in a bluish-white material with the Commission Internationale de l’Eclairage (CIE) coordinates (0.258, 0.242). Thus, metal complexes of the ligand could be used in the generation of single-component white-light-emitting materials.
      Citation: Chemistry
      PubDate: 2021-01-26
      DOI: 10.3390/chemistry3010011
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 146-148: Acknowledgment to Reviewers of Chemistry
           in 2020

    • Authors: Chemistry Editorial Office Chemistry Editorial Office
      First page: 146
      Abstract: Peer review is the driving force of journal development, and reviewers are gatekeepers who ensure that Chemistry maintains its standards for the high quality of its published papers [...]
      Citation: Chemistry
      PubDate: 2021-01-26
      DOI: 10.3390/chemistry3010012
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 149-163: Exploring the Structural Chemistry of
           Pyrophosphoramides: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide

    • Authors: Duncan Micallef, Liana Vella-Zarb, Ulrich Baisch
      First page: 149
      Abstract: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide 1 is a pyrophosphoramide with documented butyrylcholinesterase inhibition, a property shared with the more widely studied octamethylphosphoramide (Schradan). Unlike Schradan, 1 is a solid at room temperature making it one of a few known pyrophosphoramide solids. The crystal structure of 1 was determined by single-crystal X-ray diffraction and compared with that of other previously described solid pyrophosphoramides. The pyrophosphoramide discussed in this study was synthesised by reacting iso-propyl amine with pyrophosphoryl tetrachloride under anhydrous conditions. A unique supramolecular motif was observed when compared with previously published pyrophosphoramide structures having two different intermolecular hydrogen bonding synthons. Furthermore, the potential of a wider variety of supramolecular structures in which similar pyrophosphoramides can crystallise was recognised. Proton (1H) and Phosphorus 31 (31P) Nuclear Magnetic Resonance (NMR) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS) were carried out to complete the analysis of the compound.
      Citation: Chemistry
      PubDate: 2021-01-28
      DOI: 10.3390/chemistry3010013
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 164-181: Polymeric Bioinks for 3D Hepatic

    • Authors: Joyita Sarkar, Swapnil C. Kamble, Nilambari C. Kashikar
      First page: 164
      Abstract: Three-dimensional (3D) printing techniques have revolutionized the field of tissue engineering. This is especially favorable to construct intricate tissues such as liver, as 3D printing allows for the precise delivery of biomaterials, cells and bioactive molecules in complex geometries. Bioinks made of polymers, of both natural and synthetic origin, have been very beneficial to printing soft tissues such as liver. Using polymeric bioinks, 3D hepatic structures are printed with or without cells and biomolecules, and have been used for different tissue engineering applications. In this review, with the introduction to basic 3D printing techniques, we discuss different natural and synthetic polymers including decellularized matrices that have been employed for the 3D bioprinting of hepatic structures. Finally, we focus on recent advances in polymeric bioinks for 3D hepatic printing and their applications. The studies indicate that much work has been devoted to improvising the design, stability and longevity of the printed structures. Others focus on the printing of tissue engineered hepatic structures for applications in drug screening, regenerative medicine and disease models. More attention must now be diverted to developing personalized structures and stem cell differentiation to hepatic lineage.
      Citation: Chemistry
      PubDate: 2021-02-01
      DOI: 10.3390/chemistry3010014
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 182-198: Manipulating the Conformation of
           3,2′:6′,3″-Terpyridine in [Cu2(μ-OAc)4(3,2′:6′,3″-tpy)]n

    • Authors: Dalila Rocco, Samantha Novak, Alessandro Prescimone, Edwin C. Constable, Catherine E. Housecroft
      First page: 182
      Abstract: We report the preparation and characterization of 4′-([1,1′-biphenyl]-4-yl)-3,2′:6′,3″-terpyridine (1), 4′-(4′-fluoro-[1,1′-biphenyl]-4-yl)-3,2′:6′,3″-terpyridine (2), 4′-(4′-chloro-[1,1′-biphenyl]-4-yl)-3,2′:6′,3″-terpyridine (3), 4′-(4′-bromo-[1,1′-biphenyl]-4-yl)-3,2′:6′,3″-terpyridine (4), and 4′-(4′-methyl-[1,1′-biphenyl]-4-yl)-3,2′:6′,3″-terpyridine (5), and their reactions with copper(II) acetate. Single-crystal structures of the [Cu2(μ-OAc)4L]n 1D-coordination polymers with L = 1–5 have been determined, and powder X-ray diffraction confirms that the single crystal structures are representative of the bulk samples. [Cu2(μ-OAc)4(1)]n and [Cu2(μ-OAc)4(2)]n are isostructural, and zigzag polymer chains are present which engage in π-stacking interactions between [1,1′-biphenyl]pyridine units. 1D-chains nest into one another to give 2D-sheets; replacing the peripheral H in 1 by an F substituent in 2 has no effect on the solid-state structure, indicating that bifurcated contacts (H...H for 1 or H...F for 2) are only secondary packing interactions. Upon going from [Cu2(μ-OAc)4(1)]n and [Cu2(μ-OAc)4(2)]n to [Cu2(μ-OAc)4(3)]n, [Cu2(μ-OAc)4(4)]n, and [Cu2(μ-OAc)4(5)]n·nMeOH, the increased steric demands of the Cl, Br, or Me substituent induces a switch in the conformation of the 3,2′:6′,3″-tpy metal-binding domain, and a concomitant change in dominant packing interactions to py–py and py–biphenyl face-to-face π-stacking. The study underlines how the 3,2′:6′,3″-tpy domain can adapt to different steric demands of substituents through its conformational flexibility.
      Citation: Chemistry
      PubDate: 2021-02-02
      DOI: 10.3390/chemistry3010015
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 199-227: Functionalised Terpyridines and Their
           Metal Complexes—Solid-State Interactions

    • Authors: Young Hoon Lee, Jee Young Kim, Sotaro Kusumoto, Hitomi Ohmagari, Miki Hasegawa, Pierre Thuéry, Jack Harrowfield, Shinya Hayami, Yang Kim
      First page: 199
      Abstract: Analysis of the weak interactions within the crystal structures of 33 complexes of various 4′-aromatic derivatives of 2,2′:6′,2″-terpyridine (tpy) shows that interactions that exceed dispersion are dominated, as expected, by cation⋯anion contacts but are associated with both ligand–ligand and ligand–solvent contacts, sometimes multicentred, in generally complicated arrays, probably largely determined by dispersion interactions between stacked aromatic units. With V(V) as the coordinating cation, there is evidence that the polarisation of the ligand results in an interaction exceeding dispersion at a carbon bound to nitrogen with oxygen or fluorine, an interaction unseen in the structures of M(II) (M = Fe, Co, Ni, Cu, Zn, Ru and Cd) complexes, except when 1,2,3-trimethoxyphenyl substituents are present in the 4′-tpy.
      Citation: Chemistry
      PubDate: 2021-02-05
      DOI: 10.3390/chemistry3010016
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 228-237: Stereosopecificity in

    • Authors: Peter Osvath, Allen Oliver, A. Graham Lappin
      First page: 228
      Abstract: The X-ray structure of racemic [Co(sep)][Co(edta)]Cl2·2H2O is reported and reveals hetero-chiral stereospecificity in the interactions of [Co(sep)]3+ with [Co(edta)]−. Hydrogen-bonding along the molecular C2-axes of both complexes accounts for the stereospecificity. The structure of Λ-[Co(en)3]∆-[Co(edta)]2Cl·10H2O has been re-determined. Previous structural data for this compound were collected at room temperature and the model did not sufficiently describe the disorder in the structure. The cryogenic temperature used in the present study allows the disorder to be conformationally locked and modeled more reliably. A clearer inspection of other, structurally interesting, interactions is possible. Again, hydrogen-bonding along the molecular C2-axis of [Co(en)3]3+ and the equatorial carboxylates of [Co(edta)]− is the important interaction. The unique nature of the equatorial carboxylates and molecular C2-axis in [Co(edta)]−, straddled by two pseudo-C3-faces where the arrangement of the carboxylate groups conveys the same helicity, is highlighted. Implications of these structures in understanding stereoselectivity in ion-pairing and electron transfer reactions are discussed.
      Citation: Chemistry
      PubDate: 2021-02-06
      DOI: 10.3390/chemistry3010017
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 238-255: Effects of Substituents on Photophysical
           and CO-Photoreleasing Properties of 2,6-Substituted meso-Carboxy BODIPY

    • Authors: Esther M. Sánchez-Carnerero, Marina Russo, Andreas Jakob, Lucie Muchová, Libor Vítek, Petr Klán
      First page: 238
      Abstract: Carbon monoxide (CO) is an endogenously produced signaling molecule involved in the control of a vast array of physiological processes. One of the strategies to administer therapeutic amounts of CO is the precise spatial and temporal control over its release from photoactivatable CO-releasing molecules (photoCORMs). Here we present the synthesis and photophysical and photochemical properties of a small library of meso-carboxy BODIPY derivatives bearing different substituents at positions 2 and 6. We show that the nature of substituents has a major impact on both their photophysics and the efficiency of CO photorelease. CO was found to be efficiently released from π-extended 2,6-arylethynyl BODIPY derivatives possessing absorption spectra shifted to a more biologically desirable wavelength range. Selected photoCORMs were subjected to in vitro experiments that did not reveal any serious toxic effects, suggesting their potential for further biological research.
      Citation: Chemistry
      PubDate: 2021-02-09
      DOI: 10.3390/chemistry3010018
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 256-268: Neutral and Cationic Chelidonate
           Coordination Polymers with N,N′-Bridging Ligands

    • Authors: Rosa Carballo, Ana Belén Lago, Arantxa Pino-Cuevas, Olaya Gómez-Paz, Nuria Fernández-Hermida, Ezequiel M. Vázquez-López
      First page: 256
      Abstract: The biomolecule chelidonic acid (H2chel, 4-oxo-4H-pyran-2,6-dicarboxylic acid) has been used to build new coordination polymers with the bridging N,N′-ligands 4,4′-bipyridine (4,4-bipy) and 1,2-bis(4-pyridyl)ethane (bpe). Four compounds have been obtained as single crystals: 1D cationic coordination polymers [M(4,4-bipy)(OH2)4]2+ with chelidonate anions and water molecules in the second coordination sphere in 1∞[Zn(4,4-bipy)(H2O)4]chel·3H2O (2) and in the two pseudopolymorphic 1∞[Cu(4,4-bipy)(H2O)4]chel·nH2O (n = 3, 4a; n = 6, 4b), and the 2D neutral coordination polymers 2∞[Zn(chel)(4,4-bipy)(H2O)]·2H2O (1) and 2∞[Zn(chel)(bpe)(H2O)]·H2O (3) where the chelidonate anion acts as a bridging ligand. The effects of the hydrogen bonds on the crystal packing were analyzed. The role of the water molecules hosted within the crystals lattices was also studied.
      Citation: Chemistry
      PubDate: 2021-02-11
      DOI: 10.3390/chemistry3010019
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 269-287: Dimensionality Control in Crystalline
           Zinc(II) and Silver(I) Complexes with Ditopic Benzothiadiazole-Dipyridine

    • Authors: Teodora Mocanu, Nataliya Plyuta, Thomas Cauchy, Marius Andruh, Narcis Avarvari
      First page: 269
      Abstract: Three 2,1,3-benzothiadiazole-based ligands decorated with two pyridyl groups, 4,7-di(2-pyridyl)-2,1,3-benzothiadiazol (2-PyBTD), 4,7-di(3-pyridyl)-2,1,3-benzothiadiazol (3-PyBTD) and 4,7-di(4-pyridyl)-2,1,3 benzothiadiazol (4-PyBTD), generate ZnII and AgI complexes with a rich structural variety: [Zn(hfac)2(2-PyBTD)] 1, [Zn2(hfac)4(2-PyBTD)] 2, [Ag(CF3SO3)(2-PyBTD)]23, [Ag(2-PyBTD)]2(SbF6)24, [Ag2(NO3)2(2-PyBTD)(CH3CN)] 5, [Zn(hfac)2(3-PyBTD)] 6, [Zn(hfac)2(4-PyBTD)] 7, [ZnCl2(4-PyBTD)2] 8 and [ZnCl2(4-PyBTD)] 9 (hfac = hexafluoroacetylacetonato). The nature of the resulting complexes (discrete species or coordination polymers) is influenced by the relative position of the pyridyl nitrogen atoms, the nature of the starting metal precursors, as well as by the synthetic conditions. Compounds 1 and 8 are mononuclear and 2, 3 and 4 are binuclear species. Compounds 6, 7 and 9 are 1D coordination polymers, while compound 5 is a 2D coordination polymer, the metal ions being bridged by 2-PyBTD and nitrato ligands. The solid-state architectures are sustained by intermolecular π–π stacking interactions established between the pyridyl group and the benzene ring from the benzothiadiazol moiety. Compounds 1, 2, 7–9 show luminescence in the visible range. Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) calculations have been performed on the ZnII complexes 1 and 2 in order to disclose the nature of the electronic transitions and to have an insight on the modulation of the photophysical properties upon complexation.
      Citation: Chemistry
      PubDate: 2021-02-12
      DOI: 10.3390/chemistry3010020
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 288-295: Tetra Schiff Bases as Polyvinyl Chloride
           Thermal Stabilizers

    • Authors: Dina S. Ahmed, Mohammed Kadhom, Angham G. Hadi, Muna Bufaroosha, Nadia Salih, Wedad H. Al-Dahhan, Emad Yousif
      First page: 288
      Abstract: Tetra Schiff bases were used as thermal stabilizers to enhance the properties of polyvinyl chloride (PVC) when operated at high temperatures. The thermal stability of PVC films doped with Schiff bases was tested by the weight-loss method, Fourier transform infrared (FTIR) spectroscopy, thermal aging test, optical microscope, and atomic force microscope (AFM). Results showed that embedding these additives increased the stability time of the polymer, which decreased the degradation reaction tendency. Furthermore, the primary color of PVC was improved by adding the Schiff bases using oven-aging. In addition, these Schiff bases resulted in a significant reduction in PVC’s conjugated double bonds and, hence, the weight loss.
      Citation: Chemistry
      PubDate: 2021-02-17
      DOI: 10.3390/chemistry3010021
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 296-313: Electronically Excited States of

    • Authors: Taylor J. Santaloci, Ryan C. Fortenberry
      First page: 296
      Abstract: Few anions exhibit electronically excited states, and, if they do, the one or two possible excitations typically transpire beyond the visible spectrum into the near-infrared. These few, red-shifted electronic absorption features make anions tantalizing candidates as carriers of the diffuse interstellar bands (DIBs), a series of mostly unknown, astronomically ubiquitous absorption features documented for over a century. The recent interstellar detection of benzonitrile implies that cyano-functionalized polycyclic aromatic hydrocarbon (PAH) anions may be present in space. The presently reported quantum chemical work explores the electronic properties of deprotonated benzene, naphthalene, and anthracene anions functionalized with a single cyano group. Both the absorption and emission properties of the electronically excited states are explored. The findings show that the larger anions absorption and emission energies possess both valence and dipole bound excitations in the 450–900 nm range with oscillator strengths for both types of >1×10−4. The valence and dipole bound excited state transitions will produce slightly altered substructure from one another making them appear to originate with different molecules. The known interstellar presence of related molecules, the two differing natures of the excited states for each, and the wavelength range of peaks for these cyano-functionalized PAH anions are coincident with DIB properties. Finally, the methods utilized appear to be able to predict the presence of dipole-bound excited states to within a 1.0 meV window relative to the electron binding energy.
      Citation: Chemistry
      PubDate: 2021-02-23
      DOI: 10.3390/chemistry3010022
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 314-326: Cluster-Based Coordination Polymers of
           Mn/Fe-Oxo Pivalates and Isobutyrates

    • Authors: Svetlana Baca, Paul Kögerler
      First page: 314
      Abstract: Polynuclear coordination clusters can be readily arranged in cluster-based coordination polymers (CCPs) by appropriate bridging linkers. This review provides an overview of our recent developments in exploring structurally well-defined Mn/Fe-oxo pivalate and isobutyrate building blocks in the formation of CCPs assemblies with an emphasis on synthetic strategies and magnetic properties.
      Citation: Chemistry
      PubDate: 2021-02-24
      DOI: 10.3390/chemistry3010023
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 327-337: Fluorescent Detection of Carbon
           Disulfide by a Highly Emissive and Robust Isoreticular Series of Zr-Based
           Luminescent Metal Organic Frameworks (LMOFs)

    • Authors: Ever Velasco, Yuki Osumi, Simon J. Teat, Stephanie Jensen, Kui Tan, Timo Thonhauser, Jing Li
      First page: 327
      Abstract: Carbon disulfide (CS2) is a highly volatile neurotoxic species. It is known to cause atherosclerosis and coronary artery disease and contributes significantly to sulfur-based pollutants. Therefore, effective detection and capture of carbon disulfide represents an important aspect of research efforts for the protection of human and environmental health. In this study, we report the synthesis and characterization of two strongly luminescent and robust isoreticular metal organic frameworks (MOFs) Zr6(µ3-O)4(OH)8(tcbpe)2(H2O)4 (here termed 1) and Zr6(µ3-O)4(OH)8(tcbpe-f)2(H2O)4 (here termed 2) and their use as fluorescent sensors for the detection of carbon disulfide. Both MOFs demonstrate a calorimetric bathochromic shift in the optical bandgap and strong luminescence quenching upon exposure to carbon disulfide. The interactions between carbon disulfide and the frameworks are analyzed by in-situ infrared spectroscopy and computational modelling by density functional theory. These results reveal that both the Zr metal node and organic ligand act as the preferential binding sites and interact strongly with carbon disulfide.
      Citation: Chemistry
      PubDate: 2021-03-01
      DOI: 10.3390/chemistry3010024
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 338-359: Towards High Efficacy of Pd-Au/C
           Catalyst for Tetrachloromethane Hydrodechlorination

    • Authors: Magdalena Bonarowska, Zbigniew Kaszkur, Krzysztof Matus, Alicja Drelinkiewicz, Tomasz Szumełda, Adam Kubas
      First page: 338
      Abstract: We present an efficient strategy for synthesising the PdAu catalysts with a homogeneous PdAu alloy phase for environmentally important hydrodechlorination of tetrachloromethane in the gas phase. The synthesis of carbon-supported catalysts involved two major steps: (i) incorporation of palladium and gold nanoparticles into carbon support and (ii) activation of the catalysts. The critical part of this work was to find the optimal conditions for both steps. Thus, the incorporation of the nanoparticles was carried out in two ways, by impregnation and direct redox reaction method using acetone solutions of metal precursor salts. The activation was performed either by a conventional thermal reduction in hydrogen or flash irradiation in a microwave oven. The homogeneity and structure of the PdAu alloy were found to depend on the catalyst activation method critically. In all cases, we observed better homogeneity for catalysts that were subject to microwave irradiation. Moreover, the flash microwave irradiation of prepared catalysts provided catalysts of better stability and selectivity towards the desired products (hydrocarbons) in the hydrodechlorination of tetrachloromethane as compared to the catalyst obtained by conventional thermal activation in hydrogen.
      Citation: Chemistry
      PubDate: 2021-03-01
      DOI: 10.3390/chemistry3010025
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 360-372: Spin-Crossover 2-D Hofmann Frameworks
           Incorporating an Amide-Functionalized Ligand: N-(pyridin-4-yl)benzamide

    • Authors: Xandria Ong, Manan Ahmed, Luonan Xu, Ashley T. Brennan, Carol Hua, Katrina A. Zenere, Zixi Xie, Cameron J. Kepert, Benjamin J. Powell, Suzanne M. Neville
      First page: 360
      Abstract: Two analogous 2-D Hofmann-type frameworks, which incorporate the novel ligand N-(pyridin-4-yl)benzamide (benpy) [FeII(benpy)2M(CN)4]·2H2O (M = Pd (Pd(benpy)) and Pt (Pt(benpy))) are reported. The benpy ligand was explored to facilitate spin-crossover (SCO) cooperativity via amide group hydrogen bonding. Structural analyses of the 2-D Hofmann frameworks revealed benpy-guest hydrogen bonding and benpy-benpy aromatic contacts. Both analogues exhibited single-step hysteretic spin-crossover (SCO) transitions, with the metal-cyanide linker (M = Pd or Pt) impacting the SCO spin-state transition temperature and hysteresis loop width (Pd(benpy): T½↓↑: 201, 218 K, ∆T: 17 K and Pt(benpy): T½↓↑: 206, 226 K, ∆T: 20 K). The parallel structural and SCO changes over the high-spin to low-spin transition were investigated using variable-temperature, single-crystal, and powder X-ray diffraction, Raman spectroscopy, and differential scanning calorimetry. These studies indicated that the ligand–guest interactions facilitated by the amide group acted to support the cooperative spin-state transitions displayed by these two Hofmann-type frameworks, providing further insight into cooperativity and structure–property relationships.
      Citation: Chemistry
      PubDate: 2021-03-01
      DOI: 10.3390/chemistry3010026
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 373-381: Discovery of Novel 1,2,4-Oxadiazole
           Derivatives as Potent Caspase-3 Activator for Cancer Treatment

    • Authors: Ankur Vaidya
      First page: 373
      Abstract: In the present study, a quantitative structure–activity relationship (QSAR) and docking studies were accomplished on a series of 1,2,4-oxadiazoles. The results of QSARs are reliable and have high predictive ability for both the internal (q2 = 0.610) and external (pred_r2 = 0.553) datasets with least standard error (SE; i.e., 0.130) and four principal components, which signifies the reliability of the generated model. Molecular docking was also reported by the GOLD docking program, which showed that the hydrogen bonding may be responsible for the activity, and may be further increased upon adding high electronegative substitutions.
      Citation: Chemistry
      PubDate: 2021-03-08
      DOI: 10.3390/chemistry3010027
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 382-390: Adsorption of Polymer-Grafted
           Nanoparticles on Curved Surfaces

    • Authors: Aye Ozmaian, Rob D. Coalson, Masoumeh Ozmaian
      First page: 382
      Abstract: Nanometer-curved surfaces are abundant in biological systems as well as in nano-sized technologies. Properly functionalized polymer-grafted nanoparticles (PGNs) adhere to surfaces with different geometries and curvatures. This work explores some of the energetic and mechanical characteristics of the adhesion of PGNs to surfaces with positive, negative and zero curvatures using Coarse-Grained Molecular Dynamics (CGMD) simulations. Our calculated free energies of binding of the PGN to the curved and flat surfaces as a function of separation distance show that curvature of the surface critically impacts the adhesion strength. We find that the flat surface is the most adhesive, and the concave surface is the least adhesive surface. This somewhat counterintuitive finding suggests that while a bare nanoparticle is more likely to adhere to a positively curved surface than a flat surface, grafting polymer chains to the nanoparticle surface inverts this behavior. Moreover, we studied the rheological behavior of PGN upon separation from the flat and curved surfaces under external pulling force. The results presented herein can be exploited in drug delivery and self-assembly applications.
      Citation: Chemistry
      PubDate: 2021-03-08
      DOI: 10.3390/chemistry3010028
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 391-401: QSAR Modelling of Peptidomimetic
           Derivatives towards HKU4-CoV 3CLpro Inhibitors against MERS-CoV

    • Authors: Imad Hammoudan, Soumaya Matchi, Mohamed Bakhouch, Salah Belaidi, Samir Chtita
      First page: 391
      Abstract: In this paper, we report the relationship between the anti-MERS-CoV activities of the HKU4 derived peptides for some peptidomimetic compounds and various descriptors using the quantitative structure activity relationships (QSAR) methods. The used descriptors were computed using ChemSketch, Marvin Sketch and ChemOffice software. The principal components analysis (PCA) and the multiple linear regression (MLR) methods were used to propose a model with reliable predictive capacity. The original data set of 41 peptidomimetic derivatives was randomly divided into training and test sets of 34 and 7 compounds, respectively. The predictive ability of the best MLR model was assessed by determination coefficient R2 = 0.691, cross-validation parameter Q2cv = 0.528 and the external validation parameter R2test = 0.794.
      Citation: Chemistry
      PubDate: 2021-03-09
      DOI: 10.3390/chemistry3010029
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 402-410: Synthesis and Structure-Chirality
           Relationship Analysis of Steroidal Quinoxalines to Design and Develop New
           Chiral Drugs

    • Authors: Rashid Mehmood, Naghmana Rashid, Shakir Ullah, Maria John Newton Amaldoss, Charles Christopher Sorrell
      First page: 402
      Abstract: Of the utmost importance of chirality in organic compounds and drugs, the present work reports structure-chirality relationship of three steroidal quinoxalines, which were synthesised by condensing diaminobenzenes with cholestenone. All the compounds were purified and characterised by varying analytical tools prior to their chiroptical analysis by circular dichroism (CD) technique. The substituent groups on quinoxalines contributed to determining the chiroptical properties of the compounds. The positive Cotton effects have been observed in the CD spectra of unsubstituted and methyl-substituted quinoxalines, which indicated their P helicity. Importantly, chloro-substituent on quinoxalines produced different CD behaviour, which can be attributed to the presence of three lone pairs of electrons on Cl atom. The present work provides guidelines for determining the chiral properties of steroidal quinoxalines, which can be useful to design and develop potential molecules of biological importance.
      Citation: Chemistry
      PubDate: 2021-03-15
      DOI: 10.3390/chemistry3010030
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 411-439: New Syntheses, Analytic Spin
           Hamiltonians, Structural and Computational Characterization for a Series
           of Tri-, Hexa- and Hepta-Nuclear Copper (II) Complexes with Prototypic

    • Authors: Ana Maria Toader, Maria Cristina Buta, Fanica Cimpoesu, Andrei-Iulian Toma, Christina Marie Zalaru, Ludmila Otilia Cinteza, Marilena Ferbinteanu
      First page: 411
      Abstract: We present a series of pyrazolato-bridged copper complexes with interesting structures that can be considered prototypic patterns for tri-, hexa- and hepta- nuclear systems. The trinuclear shows an almost regular triangle with a μ3-OH central group. The hexanuclear has identical monomer units, the Cu6 system forming a regular hexagon. The heptanuclear can be described as two trinuclear moieties sandwiching a central copper ion via carboxylate bridges. In the heptanuclear system, the pyrazolate bridges are consolidating the triangular faces, which are sketching an elongated trigonal antiprism. The magnetic properties of these systems, dominated by the strong antiferromagnetism along the pyrazolate bridges, were described transparently, outlining the energy levels formulas in terms of Heisenberg exchange parameters J, within the specific topologies. We succeeded in finding a simple Kambe-type resolution of the Heisenberg spin Hamiltonian for the rather complex case of the heptanuclear. In a similar manner, the weak intermolecular coupling of two trimer units (aside from the strong exchange inside triangles) was resolved by closed energy formulas. The hexanuclear can be legitimately proposed as a case of coordination-based aromaticity, since the phenomenology of the six-spins problem resembles the bonding in benzene. The Broken-Symmetry Density Functional Theory (BS-DFT) calculations are non-trivial results, being intrinsically difficult at high nuclearities.
      Citation: Chemistry
      PubDate: 2021-03-15
      DOI: 10.3390/chemistry3010031
      Issue No: Vol. 3, No. 1 (2021)
  • Chemistry, Vol. 3, Pages 440-443: Tribute to Josef Michl

    • Authors: Igor Alabugin, Petr Klán
      First page: 440
      Abstract: It is our great pleasure to introduce the Festschrift of Chemistry to honor professor Josef Michl (Figure 1) on the occasion of his 80th birthday and to recognize his exceptional contributions to the fields of organic photochemistry, quantum chemistry, biradicals and biradicaloids, electronic and vibrational spectroscopy, magnetic circular dichroism, silicon and boron chemistry, supramolecular chemistry, singlet fission, and molecular machines [...]
      Citation: Chemistry
      PubDate: 2021-03-22
      DOI: 10.3390/chemistry3010032
      Issue No: Vol. 3, No. 1 (2021)
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