Subjects -> CHEMISTRY (Total: 928 journals)
    - ANALYTICAL CHEMISTRY (59 journals)
    - CHEMISTRY (661 journals)
    - CRYSTALLOGRAPHY (23 journals)
    - ELECTROCHEMISTRY (28 journals)
    - INORGANIC CHEMISTRY (45 journals)
    - ORGANIC CHEMISTRY (47 journals)
    - PHYSICAL CHEMISTRY (65 journals)

CHEMISTRY (661 journals)            First | 1 2 3 4     

Showing 601 - 735 of 735 Journals sorted alphabetically
Russian Journal of Bioorganic Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of Coordination Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of General Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of Inorganic Chemistry     Hybrid Journal  
Sainstek : Jurnal Sains dan Teknologi     Open Access  
Science China Chemistry     Hybrid Journal   (Followers: 2)
Science Talks     Full-text available via subscription   (Followers: 4)
Sciences & Technologie A : sciences exactes     Open Access  
Scientific Journal of Frontier Chemical Development     Open Access   (Followers: 2)
Scientific Reports     Open Access   (Followers: 82)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 17)
Sensors and Actuators Reports     Open Access   (Followers: 7)
Separation & Purification Reviews     Hybrid Journal   (Followers: 3)
Separation Science and Technology     Hybrid Journal   (Followers: 7)
Separations     Open Access   (Followers: 5)
Silicon Chemistry     Hybrid Journal   (Followers: 1)
Small Methods     Hybrid Journal   (Followers: 1)
Small Science     Open Access   (Followers: 13)
Small Structures     Hybrid Journal   (Followers: 4)
Smart Materials Research     Open Access   (Followers: 7)
SmartMat     Open Access   (Followers: 1)
Soft     Open Access  
Soft Nanoscience Letters     Open Access   (Followers: 1)
Solar RRL     Hybrid Journal  
Solid State Communications     Hybrid Journal   (Followers: 7)
Solid State Nuclear Magnetic Resonance     Hybrid Journal   (Followers: 3)
Solid State Sciences     Hybrid Journal   (Followers: 8)
Solvent Extraction and Ion Exchange     Hybrid Journal   (Followers: 7)
SPE Polymers     Open Access   (Followers: 1)
Spectral Analysis Review     Open Access  
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy     Hybrid Journal   (Followers: 14)
Spectrochimica Acta Part B: Atomic Spectroscopy     Hybrid Journal   (Followers: 16)
Spectroscopy and Spectral Analysis     Full-text available via subscription   (Followers: 1)
Starch / Staerke     Hybrid Journal   (Followers: 2)
Steel Research International     Hybrid Journal   (Followers: 23)
Structural Chemistry     Hybrid Journal   (Followers: 1)
Substantia     Open Access  
Supramolecular Chemistry     Hybrid Journal   (Followers: 5)
Supramolecular Materials     Full-text available via subscription   (Followers: 6)
Surface and Coatings Technology     Hybrid Journal   (Followers: 32)
Surface Science     Hybrid Journal   (Followers: 21)
Surface Science Reports     Full-text available via subscription   (Followers: 13)
Surfaces     Open Access   (Followers: 2)
Surfaces and Interfaces     Hybrid Journal   (Followers: 1)
Sustainable Chemical Processes     Open Access   (Followers: 4)
Sustainable Chemistry and Pharmacy     Full-text available via subscription   (Followers: 1)
Synfacts     Hybrid Journal   (Followers: 5)
Synlett     Hybrid Journal   (Followers: 43)
Synthesis     Hybrid Journal   (Followers: 51)
Talanta     Hybrid Journal   (Followers: 9)
Talanta Open     Full-text available via subscription   (Followers: 4)
Tecnología Química     Open Access  
Telematics and Informatics Reports     Full-text available via subscription   (Followers: 3)
Tenside Surfactants Detergents     Full-text available via subscription   (Followers: 1)
Tetrahedron     Hybrid Journal   (Followers: 86)
Tetrahedron Chem     Full-text available via subscription   (Followers: 2)
Tetrahedron Letters     Hybrid Journal   (Followers: 92)
The Alkaloids: Chemistry and Biology     Full-text available via subscription   (Followers: 1)
The All Results Journals : Chem     Open Access   (Followers: 1)
The Canadian Journal of Chemical Engineering     Hybrid Journal   (Followers: 5)
The Enzymes     Full-text available via subscription   (Followers: 1)
The Protein Journal     Hybrid Journal   (Followers: 2)
Theoretical and Experimental Chemistry     Hybrid Journal  
Theoretical Chemistry Accounts     Hybrid Journal   (Followers: 6)
Thermochimica Acta     Hybrid Journal   (Followers: 18)
Tip Revista Especializada en Ciencias Quimico-Biologicas     Open Access  
Topics in Current Chemistry     Hybrid Journal  
Toxicology International     Full-text available via subscription   (Followers: 4)
Toxicology Research     Partially Free   (Followers: 8)
Transition Metal Chemistry     Hybrid Journal   (Followers: 6)
Trends in Chemistry     Hybrid Journal   (Followers: 3)
Turkish Computational and Theoretical Chemistry     Open Access   (Followers: 1)
Ultrasonics Sonochemistry     Hybrid Journal   (Followers: 2)
Universal Journal of Chemistry     Open Access   (Followers: 1)
Vietnam Journal of Chemistry     Hybrid Journal  
Western Undergraduate Research Journal : Health and Natural Sciences     Open Access  
Wiley Interdisciplinary Reviews : Computational Molecular Science     Hybrid Journal   (Followers: 5)
World Journal of Chemical Education     Open Access   (Followers: 2)
X-Ray Spectrometry     Hybrid Journal   (Followers: 4)

  First | 1 2 3 4     

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Structural Chemistry
Journal Prestige (SJR): 0.504
Citation Impact (citeScore): 2
Number of Followers: 1  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 1572-9001 - ISSN (Online) 1040-0400
Published by Springer-Verlag Homepage  [2468 journals]
  • Structural studies of mononuclear yttrium and lutetium complexes bearing
           anthracenide and polyphenyl-substituted cyclopentadienyl ligands

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      Abstract: Abstract Crystal structures of mononuclear cyclopentadienyl-anthracenide complexes [(1,3-Ph2C5H3)Lu(C14H10)(THF)2]•THF (1a), [(1,2,4-Ph3C5H2)Lu(C14H10)(THF)2]•0.17hexane•1.53THF (2a), [(1,2,4-Ph3C5H2)Lu(C14H10)(THF)2]•3C6D6 (2b), [(1,2,4-Ph3C5H2)Y(C14H10)(THF)2] •0.23hexane•1.37THF (3a), and [(1,2,4-Ph3C5H2)Lu(2,6-tBu2C14H8)(THF)2]•0.5THF (4a) have been studied. Complexes exhibit a structural rigidity of the (η5-C5)Ln(η2-C14)(O)2 crystallographic node. Electronic and steric effects are discussed. The cyclopentadienyl-anthracenide complexes are able to activate C = C bonds without a co-catalyst, using ethylene polymerization as an example.
      PubDate: 2024-02-28
       
  • A proposed process for trichlorfon and β-cyclodextrinInclusion
           complexation by DFT investigation

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      Abstract: Abstract The current investigation uses the density functional theory (DFT) with the M06-2X functional and 6-31G (d, p) basis set to examine the interaction between trichlorfon (TCF) and the cavity of β-cyclodextrin (β-CD). The primary objective of our study is to gain an insight into the molecular characteristics of this interaction by analyzing quantum parameters such as the HOMO–LUMO gap, the HOMO, and the LUMO. Two potential encapsulation modes, designated as A and B models, were identified for TCF. The thermodynamic assessments including complexation energies and alterations in enthalpy, entropy, and Gibbs free energy indicate a stable and advantageous encapsulation procedure. The independent gradient model (IGMH) provides insights into the non-covalent interactions in developing the TCF@β-CD complex. The observed stability can be mainly attributed to a significant intermolecular hydrogen bond emphasized by the NBO and EDA and weak van der Waals forces. The results of our study indicate that β-CD as macrocycle has the potential to be a suitable trap for trichlorfon.
      PubDate: 2024-02-27
       
  • Molecular and supramolecular structures of new
           5-phenyl-1H-pyrrol-2-carbonyl azide

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      Abstract: Abstract Using X-ray diffraction, IR spectroscopy, and quantum chemistry [B3LYP/6–311 +  + G**, AIM], the molecular and supramolecular structures and association of 5-phenyl-1H-pyrrole-2-carbonyl azide were studied in detail. The motives for the formation of supramolecular and crystal structures have been established. A topological analysis of non-valent interactions in the crystal was carried out. A probable reason has been established for the relatively low sensitivity of 5-phenyl-1H-pyrrole-2-carbonyl azide to ionizing ultraviolet and X-ray radiation compared to other pyrrole-2-carbonyl azides. Indeed, the relative stability of the new pyrrolazide lies in the organization of associative dimeric structures, in the formation of which the nitrogen atoms of the azide fragment participate through hydrogen bonds.
      PubDate: 2024-02-26
       
  • Discovery of slow neutrons 90 years ago – A tribute to Enrico
           Fermi

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      Abstract: Abstract On October 22, 1934, in a fateful experiment, Enrico Fermi and his associates at the University of Rome discovered that neutrons in hydrogen-rich media slow down and acquire enhanced capability for nuclear reactions. The utilization of this phenomenon had far-reaching implications in science and world events.
      PubDate: 2024-02-23
       
  • Thermochemistry of monocharged anion substitutions in ionic solids

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      Abstract: Abstract Modification of materials to achieve specific changes in their physical and chemical properties often involves the substitution of ions. While this process is commonly discussed in structural terms, our recent publication focussed on exploring the thermochemical consequences, including enthalpy, entropy, heat capacity, and formula unit volume, associated with substituting monocharged cations for sodium ions as a reference set. In the current study, we extend our analysis to investigate the consequences of substituting monocharged anions, specifically the halides F−, Br−, and I−, as well as H−, OH−, and NO3−, for chloride anions. This exploration is conducted through least-squares regression analysis of data obtained from 431 chloride ion-exchanged materials. In the case of cation substitutions, the regression trendlines for different substitutions appear to be roughly parallel to each other but vertically displaced. For anion substitutions, however, the trendlines for enthalpy and formula unit volume exhibit a fan-like spread from their data origin. We delve into the reasons behind this observed difference. A detailed analysis of a few outliers is undertaken to identify potential reasons for the discrepancies. These findings contribute to a better understanding of the implications and variations in ion substitutions, shedding light on the intricacies of material modification processes.
      PubDate: 2024-02-23
       
  • 150 years of stereochemistry—selected examples

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      Abstract: Abstract The year 1874 is considered to be the birth of stereochemistry when the third dimension in describing and discussing structures in chemistry was first introduced. Stereochemistry and structural chemistry are closely related though they are not each other’s synonyms. Structural chemistry implies greater emphasis on metrical aspects and stereochemistry on shape, symmetry, and chirality. We review some of the nodal points in the early development of stereochemistry.
      PubDate: 2024-02-22
       
  • Persuasive phytoestrogenic imidazole-based selenium N-heterocyclic
           carbenes: electronic, structural, and in silico anticancer potential
           investigations

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      Abstract: Abstract The cellular antioxidant defense mechanism against reactive oxygen species (ROS) depends on selenium, a vital trace element. Numerous selenium-containing compounds have recently displayed a wide range of biological characteristics that make them intriguing scaffolds in medicinal chemistry. Among the several categories of phytoestrogens, Imidazole-Based Selenium N-heterocyclic carbene Compounds (IM-SeNHC) have drawn the most scientific attention. Several IM-SeNHC compounds were chosen for this theoretical study analysis. The goal of this study was to govern the binding capacity of each of the selected IM-SeNHC that have been identified as inhibitors of the proteins responsible for cancer EGFR, hTrkA, HER2, and cMet (PDB codes: 5GTY, 6PL2, 7JXH, and 3RHK, respectively). DFT and molecular docking investigations were carried out employing in silico software for their virtual screening. Conferring to the docking study, ligand 6 formed hydrogen bonds with protein 7JXH’s active pocket, followed by ligand 8 with protein 3RHK and 5GTY, and ligand 9 with protein 6PL2. Conferring to trends in polarizability and dipole moment, the energy difference values (0.299 eV and 0.277 eV) of IM-SeNHC compounds (3 and 8) show the rise in chemical potential, reactivity, and bioactivity brought on by the most stable structural configurations. Additionally, ADME was investigated to discover the pharmacokinetic characteristics of the targeted moieties. The cardiotoxicity analysis was performed, and confidence percentages accompanying these predictions vary across the dataset, ranging from around 57 to 99.9%, indicating differing levels of certainty in the predictions. This research showed that these ligands have a promising future in cancer therapy medications.
      PubDate: 2024-02-22
       
  • Study of the structure of 1,3-disubstituted thiacalix[4]arenes with
           phthalimide and imine groups using vibrational and NMR spectroscopy

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      Abstract: Abstract Para-tert-butylthiacalix[4]arenimines with mono- and distally substituted functional groups have been examined in terms of their structure and spectra. The structure and H-bonds of these compounds can be studied by comparing their vibrational and NMR spectra. The spectra of several conformations of the molecules TCA1-4 were calculated. For the molecules TCA3 and TCA4, the most stable conformation is a distorted cone (DC2) with the same imine or phthalimide group orientation, consequently. The least stable conformation is pinched cone (PC). The conformations of molecules TCA2, TCA3, and TCA4 are DC1 and DC2, respectively. H-bonds in the molecules TCA1-4 alter their supramolecular properties. Ionization energy and dipole moment decrease as monosubstituted thiacalixarene (TCA1) transforms into disubstituted TCA2. In this instance, there is an increase in softness, electrophilicity, chemical potential, and electron affinity. An increase in the number of methylene groups in disubstituted thiacalixarenes from TCA4 to TCA2 is accompanied by an increase in ionization energy, electron affinity, and electrophilicity.
      PubDate: 2024-02-20
       
  • Harnessing of non-covalent interaction in novel
           [Ni(en)3](2-chlorophenylacetate)2 second sphere complex: Synthesis,
           characterization, single crystal structural, DFT, and Hirshfeld surface
           analysis

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      Abstract: Abstract Novel nickel(II) ethylenediamine compound, [Ni(en)3](2-chlorophenylacetate)2, has been synthesized and characterized by spectroscopic techniques (UV-vis, FT-IR), thermogravimetric analysis, magnetic moment, molar conductivity measurement, and single-crystal X-ray diffraction analysis. The complex crystallizes in a triclinic crystal system with P \(\overline{1}\) space group with cell dimensions of a = 8.9050(2), b = 12.5620(4), c = 14.0590(4) Å, α = 102.259(2)°, β = 107.172(2)°, and γ = 106.914(2)°. The complex consists of [Ni(en)3]2+ as the cationic part and two discrete 2-chlorophenylacetate ions as anionic counterparts divulging the existence of a second sphere complex with distorted octahedral geometry. Besides electrostatic forces of attraction, non-covalent interactions (hydrogen bonding and C-H…π) sew the second sphere in extended three-dimensional supramolecular architecture and provide robustness to the crystal lattice. Field electron scanning microscope (FESEM) and energy dispersive X-ray spectra (EDX) were employed to study the surface morphology of the structure. To explore the structural insights and bonding in the complex theoretical studies, i.e., density functional theory (DFT) and Hirshfeld surface analysis have also been employed.
      PubDate: 2024-02-20
       
  • Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic
           acid and pyrazine-2-carboxamide cocrystal

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      Abstract: Abstract In recent years, there has been a growing interest in cocrystals as potential materials for nonlinear optical (NLO) applications due to their enhanced optical properties compared to their individual components. Understanding the influence of solvent interactions on the NLO responses of cocrystals is crucial for the development of efficient optoelectronic devices. In this study, we investigate the solvent-assisted fast-switching behavior and the enhanced NLO responses of a cocrystal formed by 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide. The NLO responses vary across solvents, with linear polarizability < α0 > ranging from 4.36 electrostatic units (esu) in methanol to 11.98 in chloroform, and first hyperpolarizability (β0) from 0.21 esu in methanol to 7.44 esu in chloroform. The second hyperpolarizability γtot values range from 1.21 esu in toluene, dichloromethane (DCM), and methanol to 2.34 esu in the gaseous phase. Our research aims to elucidate the influence of solvent interactions on the NLO properties of this cocrystal, providing insights for potential applications in optoelectronic devices. We found that the cocrystal produced the steeper NLO response upon changing the solvent polarity. The comparison of the values in different solvents shows that chloroform has the highest < α0 > β0 values, indicating a strong response to the applied electric field. Meanwhile, methanol has the lowest < α0 > and β0 values, indicating a weaker response. The γtot values for all solvents are relatively close, with the gaseous phase having the highest value at 2.34 and chloroform having the lowest value at 1.37.
      PubDate: 2024-02-17
       
  • From single Cu atoms to sub-nanometric copper clusters deposited on TiO2:
           a DFT study

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      Abstract: Abstract The growing interest in a material composed of Cu single atoms and/or their sub-nanometric clusters deposited on titania prompted us to perform systematic theoretical studies on the system comprising the anatase phase of titania, modelled by a (TiO2)34 cluster with copper particles of 1–7 atoms on top of it. The ground-state geometric structures were proposed and compared with the available literature data derived from EXAFS experiments done for Cu-TiO2 materials. Copper atoms prefer to aggregate and form larger clusters on TiO2, as seen from the computed nucleation energies. The models were characterised by the following electronic properties: electronic band structure, natural population charges, and frontier orbitals (HOMO, LUMO, and SOMO). The copper phase becomes oxidised once it is deposited on titania. The charge distribution in the resulting structures indicates that the atoms that are the closest to the Cu-TiO2 interface would become the active sites for catalytic processes; copper atoms would act as electrophilic, while oxygen atoms would act as nucleophilic. The calculated binding energies between the two phases show that the formation of the composite system is favourable from the thermodynamic point of view, and the interaction between the small copper clusters and the titania surface is mostly of electrostatic nature.
      PubDate: 2024-02-16
       
  • Ultrasound irradiation synthesis of novel copper(II) complex with the
           2-thiophenimidazoline ligand: SC-XRD, HSA, and DFT study

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      Abstract: Abstract A novel coordination CuCl2(L)2 complex was synthesized by complexation of the 2-thiophenimidazoline ligand with CuCl2.2H2O in less than 10 min. The synthesis was done using ultrasound irradiation in an ethanol solvent. The complexation was confirmed using CHN and FT-IR analysis and linked to the theoretical IR and DFT calculations. The single-crystal X-ray diffraction approach was employed to figure out the arrangement of atoms in the crystal structure of the CuCl2(L)2 complex. The copper ion is coordinated by two symmetry-related non-chelating 2-thiophenimidazoline ligands and two symmetry-related chlorine atoms. 2-Thiophenimidazoline ligands coordinate with the metal center by N-atom, whereas S-atom does not coordinate with the metal center. The X-ray results revealed a square planar coordination geometry, as evident from the respective bond angles around the Cu(II) ion. Hirshfeld surface analysis was done to learn more about intermolecular contacts. Theoretical calculations were carried out using DFT employing the B3LYP/Def2-TZVP level of theory, which showed that theoretical conclusions were reliable with experimental data.
      PubDate: 2024-02-15
       
  • Theoretical study of the formation of pyrazole and indazole carbamic acids

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      Abstract: Abstract A theoretical study of the formation of carbamic acids of pyrazole and indazole has been carried out using DFT computational methods. The effects of the substituents and the solvent (using explicit and implicit solvent models) have been considered. In addition, the deprotonation of the carbamic acid and its influence on the stability of the system has been calculated. In the neutral systems, only the formation of indazole-1-carbamic acid derivatives is favored vs. the non-covalent complexes between pyrazole or indazole with CO2. The deprotonation of the carbamic acid highly stabilizes the system preventing its dissociation.
      PubDate: 2024-02-14
       
  • Theoretical analysis of mechanism and regio- and stereoselectivity of 1,
           3-dipolar cycloaddition of cyclic nitrone and substituted alkenes by DFT
           method

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      Abstract: Abstract This study presents a theoretical investigation of the [3 + 2] cycloaddition (32CA) reaction between cyclic nitrone a1 and substituted alkene b1. The mechanism, regioselectivity, and stereoselectivity of this 32CA reaction were analyzed using transition state theory and reactivity indices obtained from conceptual density functional theory (DFT) at the B3LYP/6-311G(d) level of theory. The results indicate that this cycloaddition reaction proceeds via an asynchronous one-step mechanism, exhibiting a non-polar nature and significant activation energies. These theoretical results are in agreement with the experimental observations. The study also employs topological analyses such as ESP, RDG-NCI, and ELF to determine active sites; distinguish hydrogen bonds, van der Waals interactions, and steric repulsive interactions; and predict electron localization, respectively.
      PubDate: 2024-02-14
       
  • Docking, DFT, and structural study of
           

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      Abstract: Abstract In the current work, we report the synthesis and characterization of N-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl)benzamide by reacting 4-aminoantipyrine and benzoylisothiocynate in equimolar ratio. Moreover, the compound was characterized by single crystal XRD analysis. The various intermolecular interactions stabilized the supramolecular assembly, including H-bonding and interaction involving π-ring. Hirshfeld surface analysis was performed in order to probe intermolecular interactions in detail. Interaction energy calculations were conducted to find the type of interaction energy prominent in stabilizing supramolecular assembly. The quantum parameters of the prepared compound were investigated by utilizing the Def2-SVPD basis set in conjunction with the hybrid method of B3LYP. The results revealed quite similarities between the experimental and theoretical calculations. In addition, the HOMO orbitals are located at the hetero atoms, while the LUMO orbitals are located at the benzene ring. In addition, the prepared compound was docked with Ampicillin-CTX-M-15. The results showed good binding interaction between the ligand and the targeted amino acids, with the best binding score of − 5.26 kcal/mol.
      PubDate: 2024-02-13
       
  • Polyiodides of amino acids. l-proline triiodides

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      Abstract: Abstract Two new salts of l-proline containing triiodide anions were obtained and investigated: (l-ProH···l-Pro)(I3) (I) and [(l-ProH)3(l-Pro)](I3)3 (II). Both compounds crystallize in the polar monoclinic space group P21. Crystal structure determinations showed that (I) contains a dimeric cation formed by an O-H···O hydrogen bond with an O···O distance of 2.458(4) Å, while (II) features a peculiar tetrameric cation [l-ProH···(l-Pro-H-l-Pro)···l-ProH], where (l-Pro-H-l-Pro) is a pseudocentrosymmetric dimer with a very short hydrogen bond with an O···O distance of 2.427 Å. Infrared spectra of both crystals were registered and interpreted based on their structures. Electronic band structures were determined by quantum chemical calculations. The CASTEP code was used to calculate the band structures, total and partial density of states (TDOS, PDOS). Bandgaps were also measured by the diffuse reflectance method.
      PubDate: 2024-02-09
       
  • Arno Penzias—Nobel laureate—Co-discoverer of the cosmic microwave
           background radiation and researcher of the chemistry of the sky

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      Abstract: Abstract Arno Penzias and Robert Wilson in their Nobel-Prize-winning discovery detected the temperature in the outer space to be 3 kelvins. This provided decisive support for the Big Bang model of the birth of the Universe. Penzias was a refugee from Nazi Germany and his new homeland, the United States, provided an excellent education for him. His fruitful career at Bell Labs and in advising small companies combined with a keen interest in societal matters and contemporary politics.
      PubDate: 2024-02-07
       
  • Oxidation process of 1,4-dihydropyridine, 1,4-dihydropyrimidine, and
           pyrrolo-1,4-dihydropyrimidine: quantum chemical study

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      Abstract: Abstract Derivatives of 1,4-dihydropyridine, 1,4-dihydropyrimidine, and its azolo analogs possess a wide range of biological activity and are involved in cellular bioenergetics. Dihydrocycles can be oxidized up to corresponding aromatic ones due to two one-electron transfers. Mechanism of the oxidation process was modeled as a stepwise change of the 1,4-dihydropyridine, 1,4-dihydropyrimidine, and pyrrolo-1,4-dihydropyrimidine using different levels of theory (Hartree–Fock, MP2, DFT), basis sets, and models of environment (vacuum approximation, PCM model describing a non-specific influence of polarizing environment, or PCM model with an explicit water molecule describing both non-specific and specific influence of neighboring molecules). It is shown that the potential of the first one-electron transfer I1 depends on the level of theory and the model of an environment used in calculations. The potential of the second one-electron transfer I2 depends only on the model of an environment. The analysis of their differences calculated using different approaches has revealed the dependence only from the level of theory. Since DFT methods provide the geometric characteristics of 1,4-dihydroheterocycles closest to the experimental data, it seems reasonable to use these relatively cheap calculations to study the oxidation process.
      PubDate: 2024-02-07
       
  • Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane
           sheets–a DFT outlook

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      Abstract: Abstract The adsorption attributes of methyl naphthalene and naphthalene molecules on P-Germanane sheets are explored based on the density functional theory method. The novel P-Germanane stability is established based on formation energy and phonon band spectrum. The stable P-Germanane exhibits a band gap of 3.944 eV. The calculated adsorption energy infers that methyl naphthalene and naphthalene are physisorbed on P-Germanane sheets. The charge transfer reveals that P-Germanane sheets behave as donors of electrons and target molecules behave as acceptors. The electronic attributes of P-Germanane sheets get altered owing to methyl naphthalene and naphthalene adsorption inferred from the band structure, PDOS spectrum, and electron density difference diagrams. We identified global minima position upon adsorption of 1-methylnaphthalene, and naphthalene on P-Germanane, which are named as bridge, octal, and tetra sites and adsorption attributes are explored in these sites. The adsorption energy and relative energy gap variation are noticed to be maximum for tetra site orientation of naphthalene on P-Germanane. The outcome exposes that P-Germanane sheets can be used as adsorption substrates for the detection of methyl naphthalene and naphthalene molecules.
      PubDate: 2024-02-07
       
  • The prediction of crystal densities of a big data set using 1D and 2D
           structure features

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      Abstract: Abstract A large data set of over 30 thousand organic compounds containing carbon, nitrogen, oxygen, fluorine, and hydrogen was collected, and the density of each compound was predicted by 1D descriptors derived from its molecular formula and 2D descriptors derived from its constitutional structural features. The 2D structural features are composed of Benson’s groups, corrected groups, and 2D structural features of the whole molecular structures. All the descriptors were extracted by an in-house program in Java with a function to ensure that each atom (or bond) of molecules is represented by Benson’s groups once for atom-based (or bond-based) descriptors. Partial least square (PLS) and random forest (RF) methods were used separately to build models to predict the density. Further, the variable selection of descriptors was performed by variable importance of RF. For partial least square, the combination of the models constructed by descriptors based on the atoms and the bonds achieved the best results in this paper: for the cross-validation of the training set, the Pearson correlation coefficient (R) = 0.9270, mean absolute error (MAE) = 0.0270 g·cm−3, and root mean squared error (RMSE) = 0.0426 g·cm−3; for the prediction of the test set, R = 0.9454, MAE = 0.0263 g·cm−3, and RMSE = 0.0375 g·cm−3.
      PubDate: 2024-02-06
       
 
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  Subjects -> CHEMISTRY (Total: 928 journals)
    - ANALYTICAL CHEMISTRY (59 journals)
    - CHEMISTRY (661 journals)
    - CRYSTALLOGRAPHY (23 journals)
    - ELECTROCHEMISTRY (28 journals)
    - INORGANIC CHEMISTRY (45 journals)
    - ORGANIC CHEMISTRY (47 journals)
    - PHYSICAL CHEMISTRY (65 journals)

CHEMISTRY (661 journals)            First | 1 2 3 4     

Showing 601 - 735 of 735 Journals sorted alphabetically
Russian Journal of Bioorganic Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of Coordination Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of General Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of Inorganic Chemistry     Hybrid Journal  
Sainstek : Jurnal Sains dan Teknologi     Open Access  
Science China Chemistry     Hybrid Journal   (Followers: 2)
Science Talks     Full-text available via subscription   (Followers: 4)
Sciences & Technologie A : sciences exactes     Open Access  
Scientific Journal of Frontier Chemical Development     Open Access   (Followers: 2)
Scientific Reports     Open Access   (Followers: 82)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 17)
Sensors and Actuators Reports     Open Access   (Followers: 7)
Separation & Purification Reviews     Hybrid Journal   (Followers: 3)
Separation Science and Technology     Hybrid Journal   (Followers: 7)
Separations     Open Access   (Followers: 5)
Silicon Chemistry     Hybrid Journal   (Followers: 1)
Small Methods     Hybrid Journal   (Followers: 1)
Small Science     Open Access   (Followers: 13)
Small Structures     Hybrid Journal   (Followers: 4)
Smart Materials Research     Open Access   (Followers: 7)
SmartMat     Open Access   (Followers: 1)
Soft     Open Access  
Soft Nanoscience Letters     Open Access   (Followers: 1)
Solar RRL     Hybrid Journal  
Solid State Communications     Hybrid Journal   (Followers: 7)
Solid State Nuclear Magnetic Resonance     Hybrid Journal   (Followers: 3)
Solid State Sciences     Hybrid Journal   (Followers: 8)
Solvent Extraction and Ion Exchange     Hybrid Journal   (Followers: 7)
SPE Polymers     Open Access   (Followers: 1)
Spectral Analysis Review     Open Access  
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy     Hybrid Journal   (Followers: 14)
Spectrochimica Acta Part B: Atomic Spectroscopy     Hybrid Journal   (Followers: 16)
Spectroscopy and Spectral Analysis     Full-text available via subscription   (Followers: 1)
Starch / Staerke     Hybrid Journal   (Followers: 2)
Steel Research International     Hybrid Journal   (Followers: 23)
Structural Chemistry     Hybrid Journal   (Followers: 1)
Substantia     Open Access  
Supramolecular Chemistry     Hybrid Journal   (Followers: 5)
Supramolecular Materials     Full-text available via subscription   (Followers: 6)
Surface and Coatings Technology     Hybrid Journal   (Followers: 32)
Surface Science     Hybrid Journal   (Followers: 21)
Surface Science Reports     Full-text available via subscription   (Followers: 13)
Surfaces     Open Access   (Followers: 2)
Surfaces and Interfaces     Hybrid Journal   (Followers: 1)
Sustainable Chemical Processes     Open Access   (Followers: 4)
Sustainable Chemistry and Pharmacy     Full-text available via subscription   (Followers: 1)
Synfacts     Hybrid Journal   (Followers: 5)
Synlett     Hybrid Journal   (Followers: 43)
Synthesis     Hybrid Journal   (Followers: 51)
Talanta     Hybrid Journal   (Followers: 9)
Talanta Open     Full-text available via subscription   (Followers: 4)
Tecnología Química     Open Access  
Telematics and Informatics Reports     Full-text available via subscription   (Followers: 3)
Tenside Surfactants Detergents     Full-text available via subscription   (Followers: 1)
Tetrahedron     Hybrid Journal   (Followers: 86)
Tetrahedron Chem     Full-text available via subscription   (Followers: 2)
Tetrahedron Letters     Hybrid Journal   (Followers: 92)
The Alkaloids: Chemistry and Biology     Full-text available via subscription   (Followers: 1)
The All Results Journals : Chem     Open Access   (Followers: 1)
The Canadian Journal of Chemical Engineering     Hybrid Journal   (Followers: 5)
The Enzymes     Full-text available via subscription   (Followers: 1)
The Protein Journal     Hybrid Journal   (Followers: 2)
Theoretical and Experimental Chemistry     Hybrid Journal  
Theoretical Chemistry Accounts     Hybrid Journal   (Followers: 6)
Thermochimica Acta     Hybrid Journal   (Followers: 18)
Tip Revista Especializada en Ciencias Quimico-Biologicas     Open Access  
Topics in Current Chemistry     Hybrid Journal  
Toxicology International     Full-text available via subscription   (Followers: 4)
Toxicology Research     Partially Free   (Followers: 8)
Transition Metal Chemistry     Hybrid Journal   (Followers: 6)
Trends in Chemistry     Hybrid Journal   (Followers: 3)
Turkish Computational and Theoretical Chemistry     Open Access   (Followers: 1)
Ultrasonics Sonochemistry     Hybrid Journal   (Followers: 2)
Universal Journal of Chemistry     Open Access   (Followers: 1)
Vietnam Journal of Chemistry     Hybrid Journal  
Western Undergraduate Research Journal : Health and Natural Sciences     Open Access  
Wiley Interdisciplinary Reviews : Computational Molecular Science     Hybrid Journal   (Followers: 5)
World Journal of Chemical Education     Open Access   (Followers: 2)
X-Ray Spectrometry     Hybrid Journal   (Followers: 4)

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