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  Subjects -> CHEMISTRY (Total: 846 journals)
    - ANALYTICAL CHEMISTRY (50 journals)
    - CHEMISTRY (597 journals)
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CHEMISTRY (597 journals)                  1 2 3 | Last

Showing 1 - 200 of 735 Journals sorted alphabetically
2D Materials     Hybrid Journal   (Followers: 7)
Accreditation and Quality Assurance: Journal for Quality, Comparability and Reliability in Chemical Measurement     Hybrid Journal   (Followers: 26)
ACS Catalysis     Full-text available via subscription   (Followers: 31)
ACS Chemical Neuroscience     Full-text available via subscription   (Followers: 17)
ACS Combinatorial Science     Full-text available via subscription   (Followers: 23)
ACS Macro Letters     Full-text available via subscription   (Followers: 22)
ACS Medicinal Chemistry Letters     Full-text available via subscription   (Followers: 39)
ACS Nano     Full-text available via subscription   (Followers: 217)
ACS Photonics     Full-text available via subscription   (Followers: 10)
ACS Synthetic Biology     Full-text available via subscription   (Followers: 20)
Acta Chemica Iasi     Open Access   (Followers: 2)
Acta Chimica Sinica     Full-text available via subscription  
Acta Chimica Slovaca     Open Access   (Followers: 1)
Acta Chromatographica     Full-text available via subscription   (Followers: 9)
Acta Facultatis Medicae Naissensis     Open Access  
Acta Metallurgica Sinica (English Letters)     Hybrid Journal   (Followers: 5)
Acta Scientifica Naturalis     Open Access   (Followers: 2)
adhäsion KLEBEN & DICHTEN     Hybrid Journal   (Followers: 5)
Adhesion Adhesives & Sealants     Hybrid Journal   (Followers: 7)
Adsorption Science & Technology     Full-text available via subscription   (Followers: 5)
Advanced Functional Materials     Hybrid Journal   (Followers: 48)
Advanced Science Focus     Free   (Followers: 3)
Advances in Chemical Engineering and Science     Open Access   (Followers: 53)
Advances in Chemical Science     Open Access   (Followers: 12)
Advances in Chemistry     Open Access   (Followers: 12)
Advances in Colloid and Interface Science     Full-text available via subscription   (Followers: 18)
Advances in Drug Research     Full-text available via subscription   (Followers: 22)
Advances in Enzyme Research     Open Access   (Followers: 10)
Advances in Fluorine Science     Full-text available via subscription   (Followers: 8)
Advances in Fuel Cells     Full-text available via subscription   (Followers: 14)
Advances in Heterocyclic Chemistry     Full-text available via subscription   (Followers: 8)
Advances in Materials Physics and Chemistry     Open Access   (Followers: 18)
Advances in Nanoparticles     Open Access   (Followers: 12)
Advances in Organometallic Chemistry     Full-text available via subscription   (Followers: 15)
Advances in Polymer Science     Hybrid Journal   (Followers: 40)
Advances in Protein Chemistry     Full-text available via subscription   (Followers: 18)
Advances in Protein Chemistry and Structural Biology     Full-text available via subscription   (Followers: 18)
Advances in Quantum Chemistry     Full-text available via subscription   (Followers: 5)
Advances in Science and Technology     Full-text available via subscription   (Followers: 10)
African Journal of Bacteriology Research     Open Access  
African Journal of Chemical Education     Open Access   (Followers: 2)
African Journal of Pure and Applied Chemistry     Open Access   (Followers: 7)
Agrokémia és Talajtan     Full-text available via subscription   (Followers: 2)
Alkaloids: Chemical and Biological Perspectives     Full-text available via subscription   (Followers: 3)
AMB Express     Open Access   (Followers: 1)
Ambix     Hybrid Journal   (Followers: 3)
American Journal of Biochemistry and Biotechnology     Open Access   (Followers: 65)
American Journal of Biochemistry and Molecular Biology     Open Access   (Followers: 14)
American Journal of Chemistry     Open Access   (Followers: 25)
American Journal of Plant Physiology     Open Access   (Followers: 13)
American Mineralogist     Full-text available via subscription   (Followers: 12)
Analyst     Full-text available via subscription   (Followers: 38)
Angewandte Chemie     Hybrid Journal   (Followers: 153)
Angewandte Chemie International Edition     Hybrid Journal   (Followers: 203)
Annales UMCS, Chemia     Open Access   (Followers: 1)
Annals of Clinical Chemistry and Laboratory Medicine     Open Access   (Followers: 1)
Annual Reports in Computational Chemistry     Full-text available via subscription   (Followers: 3)
Annual Reports Section A (Inorganic Chemistry)     Full-text available via subscription   (Followers: 3)
Annual Reports Section B (Organic Chemistry)     Full-text available via subscription   (Followers: 7)
Annual Review of Chemical and Biomolecular Engineering     Full-text available via subscription   (Followers: 12)
Annual Review of Food Science and Technology     Full-text available via subscription   (Followers: 14)
Anti-Infective Agents     Hybrid Journal   (Followers: 3)
Antiviral Chemistry and Chemotherapy     Hybrid Journal  
Applied Organometallic Chemistry     Hybrid Journal   (Followers: 6)
Applied Spectroscopy     Full-text available via subscription   (Followers: 22)
Applied Surface Science     Hybrid Journal   (Followers: 26)
Arabian Journal of Chemistry     Open Access   (Followers: 6)
ARKIVOC     Open Access   (Followers: 2)
Asian Journal of Biochemistry     Open Access   (Followers: 1)
Atomization and Sprays     Full-text available via subscription   (Followers: 3)
Australian Journal of Chemistry     Hybrid Journal   (Followers: 7)
Autophagy     Hybrid Journal   (Followers: 2)
Avances en Quimica     Open Access   (Followers: 1)
Biochemical Pharmacology     Hybrid Journal   (Followers: 9)
Biochemistry     Full-text available via subscription   (Followers: 277)
Biochemistry Insights     Open Access   (Followers: 5)
Biochemistry Research International     Open Access   (Followers: 6)
BioChip Journal     Hybrid Journal  
Bioinorganic Chemistry and Applications     Open Access   (Followers: 9)
Bioinspired Materials     Open Access   (Followers: 3)
Biointerface Research in Applied Chemistry     Open Access   (Followers: 2)
Biointerphases     Open Access   (Followers: 1)
Biology, Medicine, & Natural Product Chemistry     Open Access  
Biomacromolecules     Full-text available via subscription   (Followers: 18)
Biomass Conversion and Biorefinery     Partially Free   (Followers: 10)
Biomedical Chromatography     Hybrid Journal   (Followers: 6)
Biomolecular NMR Assignments     Hybrid Journal   (Followers: 3)
BioNanoScience     Partially Free   (Followers: 4)
Bioorganic & Medicinal Chemistry     Hybrid Journal   (Followers: 107)
Bioorganic & Medicinal Chemistry Letters     Hybrid Journal   (Followers: 99)
Bioorganic Chemistry     Hybrid Journal   (Followers: 10)
Biopolymers     Hybrid Journal   (Followers: 18)
Biosensors     Open Access   (Followers: 2)
Biotechnic and Histochemistry     Hybrid Journal   (Followers: 1)
Bitácora Digital     Open Access  
Boletin de la Sociedad Chilena de Quimica     Open Access  
Bulletin of the Chemical Society of Ethiopia     Open Access   (Followers: 2)
Bulletin of the Chemical Society of Japan     Full-text available via subscription   (Followers: 24)
Bulletin of the Korean Chemical Society     Hybrid Journal   (Followers: 1)
C - Journal of Carbon Research     Open Access   (Followers: 2)
Canadian Association of Radiologists Journal     Full-text available via subscription   (Followers: 2)
Canadian Journal of Chemistry     Full-text available via subscription   (Followers: 10)
Canadian Mineralogist     Full-text available via subscription   (Followers: 3)
Carbohydrate Research     Hybrid Journal   (Followers: 26)
Carbon     Hybrid Journal   (Followers: 67)
Catalysis for Sustainable Energy     Open Access   (Followers: 6)
Catalysis Reviews: Science and Engineering     Hybrid Journal   (Followers: 8)
Catalysis Science and Technology     Free   (Followers: 6)
Catalysis Surveys from Asia     Hybrid Journal   (Followers: 3)
Catalysts     Open Access   (Followers: 7)
Cellulose     Hybrid Journal   (Followers: 7)
Cereal Chemistry     Full-text available via subscription   (Followers: 4)
ChemBioEng Reviews     Full-text available via subscription   (Followers: 1)
ChemCatChem     Hybrid Journal   (Followers: 8)
Chemical and Engineering News     Free   (Followers: 12)
Chemical Bulletin of Kazakh National University     Open Access  
Chemical Communications     Full-text available via subscription   (Followers: 69)
Chemical Engineering Research and Design     Hybrid Journal   (Followers: 23)
Chemical Research in Chinese Universities     Hybrid Journal   (Followers: 3)
Chemical Research in Toxicology     Full-text available via subscription   (Followers: 19)
Chemical Reviews     Full-text available via subscription   (Followers: 165)
Chemical Science     Open Access   (Followers: 21)
Chemical Technology     Open Access   (Followers: 15)
Chemical Vapor Deposition     Hybrid Journal   (Followers: 4)
Chemical Week     Full-text available via subscription   (Followers: 7)
Chemie in Unserer Zeit     Hybrid Journal   (Followers: 55)
Chemie-Ingenieur-Technik (Cit)     Hybrid Journal   (Followers: 25)
ChemInform     Hybrid Journal   (Followers: 7)
Chemistry & Biodiversity     Hybrid Journal   (Followers: 6)
Chemistry & Biology     Full-text available via subscription   (Followers: 30)
Chemistry & Industry     Hybrid Journal   (Followers: 5)
Chemistry - A European Journal     Hybrid Journal   (Followers: 136)
Chemistry - An Asian Journal     Hybrid Journal   (Followers: 15)
Chemistry and Materials Research     Open Access   (Followers: 17)
Chemistry Central Journal     Open Access   (Followers: 4)
Chemistry Education Research and Practice     Free   (Followers: 5)
Chemistry in Education     Open Access   (Followers: 9)
Chemistry International     Hybrid Journal   (Followers: 2)
Chemistry Letters     Full-text available via subscription   (Followers: 43)
Chemistry of Materials     Full-text available via subscription   (Followers: 189)
Chemistry of Natural Compounds     Hybrid Journal   (Followers: 9)
Chemistry-Didactics-Ecology-Metrology     Open Access  
ChemistryOpen     Open Access   (Followers: 2)
Chemkon - Chemie Konkret, Forum Fuer Unterricht Und Didaktik     Hybrid Journal  
Chemoecology     Hybrid Journal   (Followers: 2)
Chemometrics and Intelligent Laboratory Systems     Hybrid Journal   (Followers: 15)
Chemosensors     Open Access  
ChemPhysChem     Hybrid Journal   (Followers: 8)
ChemPlusChem     Hybrid Journal   (Followers: 2)
ChemTexts     Hybrid Journal  
CHIMIA International Journal for Chemistry     Full-text available via subscription   (Followers: 2)
Chinese Journal of Chemistry     Hybrid Journal   (Followers: 6)
Chinese Journal of Polymer Science     Hybrid Journal   (Followers: 10)
Chromatographia     Hybrid Journal   (Followers: 23)
Chromatography Research International     Open Access   (Followers: 7)
Clay Minerals     Full-text available via subscription   (Followers: 9)
Cogent Chemistry     Open Access  
Colloid and Interface Science Communications     Open Access  
Colloid and Polymer Science     Hybrid Journal   (Followers: 10)
Colloids and Surfaces B: Biointerfaces     Hybrid Journal   (Followers: 8)
Combinatorial Chemistry & High Throughput Screening     Hybrid Journal   (Followers: 3)
Combustion Science and Technology     Hybrid Journal   (Followers: 18)
Comments on Inorganic Chemistry: A Journal of Critical Discussion of the Current Literature     Hybrid Journal   (Followers: 2)
Composite Interfaces     Hybrid Journal   (Followers: 6)
Comprehensive Chemical Kinetics     Full-text available via subscription   (Followers: 2)
Comptes Rendus Chimie     Full-text available via subscription  
Comptes Rendus Physique     Full-text available via subscription   (Followers: 1)
Computational and Theoretical Chemistry     Hybrid Journal   (Followers: 9)
Computational Biology and Chemistry     Hybrid Journal   (Followers: 12)
Computational Chemistry     Open Access   (Followers: 2)
Computers & Chemical Engineering     Hybrid Journal   (Followers: 9)
Coordination Chemistry Reviews     Full-text available via subscription   (Followers: 2)
Copernican Letters     Open Access  
Critical Reviews in Biochemistry and Molecular Biology     Hybrid Journal   (Followers: 5)
Crystal Structure Theory and Applications     Open Access   (Followers: 3)
CrystEngComm     Full-text available via subscription   (Followers: 10)
Current Catalysis     Hybrid Journal   (Followers: 2)
Current Metabolomics     Hybrid Journal   (Followers: 4)
Current Opinion in Colloid & Interface Science     Hybrid Journal   (Followers: 9)
Current Research in Chemistry     Open Access   (Followers: 8)
Current Science     Open Access   (Followers: 48)
Dalton Transactions     Full-text available via subscription   (Followers: 18)
Detection     Open Access   (Followers: 2)
Developments in Geochemistry     Full-text available via subscription   (Followers: 2)
Diamond and Related Materials     Hybrid Journal   (Followers: 11)
Dislocations in Solids     Full-text available via subscription  
Doklady Chemistry     Hybrid Journal  
Drying Technology: An International Journal     Hybrid Journal   (Followers: 3)
Eclética Química     Open Access   (Followers: 1)
Ecological Chemistry and Engineering S     Open Access   (Followers: 4)
Ecotoxicology and Environmental Contamination     Open Access  
Educación Química     Open Access   (Followers: 1)
Education for Chemical Engineers     Hybrid Journal   (Followers: 5)
EJNMMI Radiopharmacy and Chemistry     Open Access  
Elements     Full-text available via subscription   (Followers: 2)
Environmental Chemistry     Hybrid Journal   (Followers: 8)
Environmental Chemistry Letters     Hybrid Journal   (Followers: 4)
Environmental Science & Technology Letters     Full-text available via subscription   (Followers: 5)
Environmental Science : Nano     Partially Free   (Followers: 1)
Environmental Toxicology & Chemistry     Hybrid Journal   (Followers: 19)

        1 2 3 | Last

Journal Cover Canadian Journal of Chemistry
  [SJR: 0.364]   [H-I: 57]   [10 followers]  Follow
    
   Full-text available via subscription Subscription journal
   ISSN (Print) 0008-4042 - ISSN (Online) 1480-3291
   Published by NRC Research Press Homepage  [19 journals]
  • Theoretical study on the hydrolytic step in the biotransformation of
           β-hexachlorocyclohexane degraded by haloalkane dehalogenase LinB
    • Pages: 1 - 7
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      The hydrolytic process of LinB-catalyzed biotransformation of a notorious contaminant β-HCH was investigated in atomistic detail with a combined quantum mechanics/molecular mechanics approach. The Boltzmann-weighted averaging method amended by disproportionate effect analysis was showed to capture the fluctuation of a single molecule enzyme reaction. With the potential barriers of 18.7 and 2.6 kcal/mol, two elementary steps that refer to formation and decomposition of a tetrahedral intermediate are involved in the hydrolytic reaction, respectively. Polarized by Glu132, His272 serves as a proton carrier along the whole hydrolysis reaction. The electrostatic influence analysis highlighted residue Leu248 as a possible mutation target for rational design of LinB in enzyme modification. Further spatial location analysis provided explanation for the opposite effect of Asn38 toward the two elementary steps. Getting insight into the catalytic details and the structure and function of LinB can enrich the knowledge of it and promote its application in bioremediation of chlorinated hydrocarbon pollutants.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-04-19T07:00:00Z
      DOI: 10.1139/cjc-2016-0653
       
  • Kinetics and mechanism of phenoxide anions addition to 4-nitrobenzofurazan
           in aqueous solution
    • Pages: 1 - 6
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Second-order rate constants (k1) for the σ-complexation of 4-nitrobenzofurazan 1 with four 4-X-substituted phenoxide anions 2a–2d (X = OCH3, CH3, H and Cl) were measured in aqueous solution at 20 °C. Using this series of phenoxide anions as a reference, the electrophilicity parameter (E) of this electrophile 1 has been evaluated according to Mayr’s approach. With the E value of –9.42, Mayr’s equation was found to correctly predict the rate constants for the reactions of 1 with hydroxide ion in H2O and a 1:1 ratio of H2O to CH3CN. However, the large βnuc value of 1.12 obtained in the present work is clearly consistent with a single electron transfer (SET) mechanism.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-04-11T07:00:00Z
      DOI: 10.1139/cjc-2016-0182
       
  • Separation of vanadium(V) using N235 by three-phase system in concentrated
           HCl media
    • Pages: 1 - 6
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      The third phase formed in the process of extracting vanadium in a N235/HCl system was usually regarded as a limit to the throughput of the plant. To have a deep insight on this problem, the formation of the third phase in the extraction of vanadium by tertiary amine N235 in the concentrated HCl system was studied. The optimum parameters of three-phase system extraction were determined, and FTIR analysis was carried out to characterize the structure of extracted complexes and analyze the mechanism of formation and elimination of the third phase. The results showed that vanadium extraction efficiency was 86.5% with 20% v/v N235 and a phase ratio (O:A) of 1:2 in 2 min at 25 °C, though an obvious third phase was found within the experimental HCl concentration range. Cl− is the participant in the process of increasing the vanadium extraction efficiency, whereas H+ has an inhibitory effect on vanadium extraction. Meanwhile, the structure of the extracted complex was confirmed as (R3N)m(HCl)m+x·([math])·(H2O)n through a solvation mechanism with molecular association, which was further proved by FTIR spectral analysis. Furthermore, the limited solubility of the ion-extracted complexes in the nonpolar solvent kerosene made the third-phase form. The third phase disappeared when phase modifier (about 5% v/v TBP) was added into the organic phase, as the polarity of the organic phase increased.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-04-05T07:00:00Z
      DOI: 10.1139/cjc-2016-0669
       
  • Effect of antifouling dendrimers and Au DENPs on the enhancement of PCR
           amplification
    • Pages: 1 - 6
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      The polymerase chain reaction (PCR) has been considered as one of the most fundamental techniques to amplify and analyze specific DNA fragments in the field of molecular biology and clinical medicine. Recently, a variety of nanoparticles (NPs) have been regarded as a novel method to enhance both the quality and yield of PCR technique. Herein, we report the use of generation 5 (G5) poly(amidoamine) (PAMAM) dendrimers and dendrimer-entrapped gold nanoparticles (Au DENPs) modified with polyethylene glycol (PEG) moieties and (or) acetyl groups as a novel class of enhancers to improve the PCR amplification. We set up the nonspecific PCR and two-round PCR as model systems to investigate mechanisms of enhanced PCR. Our results show that dendrimer-based derivatives seem to enhance the PCR specificity. It is worth noting that the modification of antifouling PEG significantly lowered the optimization capability of the corresponding dendrimers, although this inhibition effect can be remarkably compromised by the entrapment of Au NPs. Furthermore, we found that in the presence of Au NPs, the thermal conductivity induced by Au NPs could play the dominant role in the PCR optimization, whereas in the absence of Au NPs, the electrostatic interaction of the dendrimers with PCR components may be the major factor affecting the PCR system. Our results also showed that the optimal concentrations of the materials in the two test systems were very close, which indicates that the developed dendrimer derivatives with good thermal stability may be the efficient PCR additives for enhancing different PCR systems.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-04-05T07:00:00Z
      DOI: 10.1139/cjc-2017-0055
       
  • Theoretical study of the adsorption of aromatic amino acids on a
           single-wall boron nitride nanotube with empirical dispersion correction
    • Pages: 1 - 7
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      In the present study, the adsorption and properties of three popularly studied aromatic amino acids, namely phenylalanine, tyrosine, and tryptophan, on the surface of the single-wall boron nitride nanotubes (BNNTs) have been explored with an empirical dispersion corrected density functional tight-binding method. A serials of armchair BNNTs (n = 4–12) and zigzag BNNTs (n = 8–18) with the aromatic amino acid adsorbed on the surface are investigated. With the dispersion correction explicitly considered in the density functional tight-binding method, the adsorption properties between amino acids and BNNTs are described by including long-range van der Waals interactions. It is found that the π–π and H–π stacking interactions are the main forces stabilizing the system. Based on the evidence of adsorption energy, charge density plots, and density of states analysis, the study concludes that the BNNT adsorbs the amino acids with no bonded interactions between the two parts. The interactions of amino with the BNNT were further studied by analyzing molecular orbitals and excited state absorption spectrum of the stable complexes.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-04-05T07:00:00Z
      DOI: 10.1139/cjc-2017-0118
       
  • Synthesis of a poly(amidoamine) dendrimer having a
           1,10-bis(decyloxy)decane core and its use in fabrication of carbon
           nanotube/calcium carbonate hybrids through biomimetic mineralization
    • Pages: 1 - 7
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      A new dendritic dispersant of carbon nanotubes (CNTs) was synthesized and applied for the noncovalent functionalization of single-walled carbon nanotubes (SWCNTs) and multi-walled carbon nanotubes (MWCNTs). The 1,10-bis(decyloxy)decane core of the poly(amidoamine) dendrimer strongly adhered to the sidewalls of CNTs to form CNT/dendrimer supramolecular nanocomposites having many carboxyl groups (–COOH) on the surface. Then, crystallization of calcium carbonate (CaCO3) by the CO2 diffusion technique in aqueous environments using the CNT/dendrimer supramolecular nanocomposites as scaffolds afforded monodisperse spherical CNT/CaCO3 nanohybrids consisting of CNTs and calcite nanocrystals. The morphologies of the SWCNT/CaCO3 hybrids and MWCNT/CaCO3 hybrids were almost the same.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-04-04T07:00:00Z
      DOI: 10.1139/cjc-2017-0022
       
  • Highly sensitive determination of copper (II) ions using fluorescence and
           chemiluminescence emissions of modified CdS quantum dots after it’s
           preconcentration by dispersive liquid–liquid microextraction
    • Pages: 1 - 6
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Two highly sensitive and selective methods based on fluorescence (FL) and chemiluminescence (CL) emissions of 8-mercaptoquinoline-capped CdS quantum dots (MCQ-CdS QDs) were described for the determination of copper (II) after it’s preconcentration. High fluorescent CdS QDs, synthesized in an aqueous medium, generated a relatively intense CL emission in the presence of potassium permanganate as an oxidant. Furthermore, low quantities of copper (II) ions showed a remarkable quenching effect on both of the CL and FL emissions of MCQ-CdS QDs. Based on this effect, two selective and simple methods were established for Cu2+, and the detection limits of 0.28 and 0.026 ng mL−1 were obtained for the FL and CL methods, respectively. Also, due to the high propensity of MCQ to Cu2+, good selectivity was obtained and no sensible interfering effects from other metal ions were observed. To more sensitize the developed method, an efficient preconcentration process was designed based on the high-yield ultrasound-assisted temperature-controlled ionic liquid dispersive liquid–liquid microextraction (UA-TIL-DLLME) method. Under the optimum conditions, the extracted Cu2+ showed a suppressing effect on the FL and CL emissions of CdS QDs proportional to its initial concentration over the ranges of 0.008–1.4 and 0.001–1.4 ng mL−1, respectively. The limits of detection of 3.7 and 0.37 pg mL−1, respectively, were also achieved. The established methods showed great features and were satisfactorily applied to the monitoring of ultratrace Cu2+ in some different environmental samples.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-04-04T07:00:00Z
      DOI: 10.1139/cjc-2016-0558
       
  • Dye rejection membranes prepared from oxidized graphite particles
    • Pages: 1 - 7
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      This article reports the comparison of different chemical methods to produce graphite-based particles with varying degrees of oxidation, as well as graphene oxide (GO) and pristine graphite (PG). Detailed physicochemical characterization of the resulting materials was carried out, highlighting structural differences and variable oxygen content. The particles were then used to produce supported membranes that were tested for the rejection of three different organic dyes (Rhodamine B, Methyl Blue, and Congo Red), and their performance was rationalized in terms of a combination of properties of the membranes and dyes. In particular, membranes produced using edge-oxidized graphite (EOG) showed comparable performance with those derived from GO in the removal of Congo Red, providing a promising alternative to the aforementioned membranes.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-27T12:56:07Z
      DOI: 10.1139/cjc-2016-0628
       
  • Partitioning of reactive yellow 86 between aqueous and micellar media
           studied by differential absorption spectroscopy
    • Pages: 1 - 7
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      The present study describes the partitioning of a reactive dye, reactive yellow 86, between aqueous and micellar media of a cationic surfactant (cetyltrimethyl ammonium bromide, CTAB), as well as an anionic surfactant (sodium dodecyl sulphate, SDS). In a systematic investigation, we have recorded the UV–vis absorption spectra of the dye as a function of surfactant’s concentration above and below the critical micelle concentration (CMC). Absorption spectra display a red shift in the case of CTAB and a hypochromic shift upon using SDS. The partition coefficient (Kx) was calculated using differential absorption data, and the value of free energy of partition (ΔGp) was calculated using this Kx value. The results revealed that the dye is solubilized in CTAB micelles to a greater extent than in SDS micelles.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-21T07:00:00Z
      DOI: 10.1139/cjc-2016-0442
       
  • Mechanistic insights into the Ag(I)-catalyzed aryl migration
    • Pages: 1 - 7
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Theoretical investigation has been conducted into the mechanism for the Ag(I)/PhI(OTFA)2-catalyzed 1,4-radical aryl migration from carbon center to nitrogen center in sulfonamides by using density functional theory (DFT). The calculations show that 11 elementary reactions compose the whole catalytic reaction, which includes the deprotonation, the oxidation of Ag(I) intermediate to Ag(II) intermediate, the formation of nitrogen radical, the 1,4-radical aryl migration, the oxidation of benzyl radical to benzyl cation, etc. The difference between sulfonamides and other amides in the deprotonation process accounts for the experimental phenomenon that only the sulfonamides perform the deprotonation and subsequent 1,4-radical aryl migrations. Moreover, migrations of this kind proceed via a five-membered spirocyclic radical intermediate and favor the electron-rich phenyl group.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-21T01:38:49Z
      DOI: 10.1139/cjc-2016-0574
       
  • Computational study of azole salts as high-energy materials
    • Pages: 1 - 6
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      The crystal densities, heats of formation (HOFs), detonation properties, and impact sensitivities of a series of azole salts were investigated by the density functional theory and volume-based thermodynamics calculations. The HOFs of cations and anions and lattice energies were obtained based on the Born–Haber energy cycles. The detonation parameters (Q, D, and P) of 18 energetic salts have been calculated by the Kamlet–Jacobs equations with the calculated density and HOFs. The outcomes reflected that the hydroxylammonium cation has greater impact on the density and detonation properties of the azole salts than the hydrazine cation. Among all of the series salts under investigation, 2-amino-3-nitroamino-4,5-dinitropyrazole and 3-nitroamino-4,5-dinitropyrazole anions have greater HOFs and better detonation performances than other anions. In summary, the incorporations of all the cations studied here with the 2-amino-3-nitroamino-4,5-dinitropyrazole or 3-nitroamino-4,5-dinitropyrazole anions can be considered as potential high-energy salts.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-17T07:00:00Z
      DOI: 10.1139/cjc-2017-0043
       
  • Theoretical investigation of properties of boron nitride nanocages and
           nanotubes as high-performance anode materials for lithium-ion batteries
    • Pages: 1 - 4
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      In this paper, applications of B30N30, B36N36, BNNT(8, 0), and BNNT(10, 0) as anode materials for lithium-ion batteries were investigated by density functional theory (DFT) calculations. Results show that the average values of voltage cell (Vcell) and adsorption energy (Ead) of BNNT(8, 0) and BNNT(10, 0) were higher than B30N30 and B36N36 by approximately 0.405 V and 5.25 kcal/mol, respectively. The F functionalization of studied nanostructures as a strategy to improve the performance of these systems as anode materials of lithium-ion batteries was investigated. Results show that the F functionalization of studied nanostructures increases the average values of Vcell and Ead by approximately 0.182 V and 8.89 kcal/mol, respectively. Obtained results propose that F functionalized B36N36 and BNNT(10, 0) have larger Vcell and Ead values, and therefore, these nanostructures have a higher potential as anode materials for the lithium-ion battery.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-17T07:00:00Z
      DOI: 10.1139/cjc-2017-0070
       
  • Can THF hydrogen bond to glycine as strong as water?
    • Pages: 1 - 10
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Hydrogen bond complexation between glycine and THF and between glycine and water involving four lowest-energy glycine conformers have been studied. The complexes have been investigated in the gas phase at the ab initio molecular orbital theory (MP2) with aug-cc-pVDZ basis set and density functional theory (B3LYP) with aug-cc-pVTZ basis set. Bader’s theory of atoms in molecules (AIM), natural bond orbital (NBO), and symmetry adapted perturbation theory (SAPT) analyses are employed to elucidate the interaction characteristics in the complexes. The premise that the hydrogen bond donor ability of the O–H group of the carboxyl group dominates the interaction between glycine and THF and between glycine and water is confirmed. It is found that in comparison with water, THF binds more strongly to glycine. The quantum studies indicate that contribution of N–H···O and C–H···O hydrogen bonds in the complexes, although lower in magnitude to O–H···O interactions, play an important role in the stability of complexes. The blue and red shifts in the stretching frequencies of the hydrogen bond donors X–H (X = O, C, N) have also been related to stabilization energies. Decomposition of the stabilization energy based on the SAPT method clearly indicates the dominant role of the electrostatic interactions in all the complexes under study; however, induction and dispersion interaction terms are relatively higher in glycine–THF complexes.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-14T07:00:00Z
      DOI: 10.1139/cjc-2016-0604
       
  • Molecular description of carbon graphite and crystal cubic carbon
           structures
    • Pages: 1 - 13
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Graph theory plays a vital role in modeling and designing any chemical structure or chemical network. Chemical graph theory helps in understanding the molecular structural properties of a molecular graph. The molecular graph consists of atoms called vertices and chemical bonds between atoms called edges. In this article, we study the chemical graphs of carbon graphite and crystal structure of cubic carbon. Moreover, we compute and give closed formulas of degree-based additive topological indices, mainly the first and second Zagreb indexes, general Randić index, atom bond connectivity index, geometric arithmetic index, fourth atom bond connectivity index, and fifth geometric arithmetic index of carbon graphite denoted by CG(m, n) for t levels, and crystal structure cubic carbon denoted for n levels.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-14T07:00:00Z
      DOI: 10.1139/cjc-2017-0083
       
  • Strategies for penicillin V dendronization with cationic carbosilane
           dendrons and study of antibacterial properties
    • Pages: 1 - 8
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Strategies to synthesize a cationic carbosilane dendron containing the antibiotic penicillin V potassium salt (PenVK) at the focal point are discussed. The preparation of such a compound requires the use of systems with no donor atoms such as N or S in their framework, because their presence favours the rupture of the penicillin β-lactam ring. The antibacterial activity of the new dendron containing ammonium groups, at the periphery, and the PenV moiety, at the focal point, against gram-positive Staphylococcus aureus strains was evaluated. These results were compared with those obtained for free PenVK, a related cationic dendron without a penicillin moiety at the focal point, and also compared with an equimolar mixture of this last dendron with free PenV. The data obtained indicate that, on one hand, the conjugation or interaction of PenV with cationic dendrons reduces its activity in comparison with free PenVK. On the other hand, the penicillin dendron is able to release the antibiotic in the presence of esterease, due to the breaking of the ester bond in this derivative.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-14T07:00:00Z
      DOI: 10.1139/cjc-2017-0059
       
  • Effects of polymer intercalation in calcium silicate hydrates on drug
           loading capacities and drug release kinetics: an X-ray absorption near
           edge structure study
    • Pages: 1 - 8
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Different calcium silicate hydrate (CSH)/polymer composites are synthesized by using a controlled precipitation reaction between calcium salt and silicate salt, followed by the addition of various polymer solutions at room temperature. X-ray absorption near edge structure (XANES) spectroscopy has been used to extensively investigate the structural changes after hybrid biomaterials formation and the drug–carrier interactions on the molecular level. We find that the polymers alter the structure of CSH to various degrees and that this behaviour further influences the drug loading capacities and drug release kinetics.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-08T08:00:00Z
      DOI: 10.1139/cjc-2016-0660
       
  • Impact of room temperature on pentacene thin film growth and electronic
           structure
    • Pages: 1 - 5
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      The electronic structure and transport properties of organic thin films depend critically on the film structure. We have shown by means of ultraviolet photoelectron spectroscopy that the growth of vacuum-sublimed pentacene on highly oriented pyrolytic graphite substrates depends significantly on the room temperature and the substrate cleanness. At T = 291 K, all molecules adopt a flat lying orientation in the contact layer to a clean (vacuum-annealed) substrate, whereas at T = 303 K, some molecules are standing upright. On defect-rich substrates, the thin films are rather disordered for both temperatures and comprise standing and lying molecules.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-08T08:00:00Z
      DOI: 10.1139/cjc-2017-0021
       
  • Computational insights into novel dicobalt polynitrogen: structure,
           stability, intermolecular interaction, and application
    • Pages: 1 - 8
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Previous studies have suggested that polynitrogen species are significant as potential candidates for superior energetic material. In this paper, the polynitrogen species of Co2(N5)4 were reasonably designed and studied by the density functional theory (DFT), and five isomers of Co2(N5)4 were selected. These species were explored in detail, including structure, stability, intermolecular interaction, and application. The five isomers, each with its own special structure feature, were stable enough based on the analysis of bond energy, chemical hardness, and aromaticity. Furthermore, the intermolecular interactions suggested the presence of a covalent interaction in the Co–Co and N–N bonds, the electronic delocalization in cyclo-N5, and the ionic feature in the Co–N bond. In addition, all of the title species held high-energy content. Compared with the known high energy density materials of HB(N5)3Be2(N5)3BH, energetic material of nitromethane, and famous nitramine explosive HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane), Co2(N5)4 holds a stronger advantage. The five Co2(N5)4 species were located at 27.8–35.8 kcal/mol per N2 unit, their energy densities were about 2.73 × 104 MJ/kg, and their mass densities were in the range of 2.60–2.74 g/cm3. Significantly, the 4-1 was the most stable, and its density was also the greatest among the five species. Thus, it has the most potential as a high energy density material.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-07T08:00:00Z
      DOI: 10.1139/cjc-2016-0540
       
  • A green one-pot synthesis of nitrogen and sulfur co-doped carbon quantum
           dots for sensitive and selective detection of cephalexin
    • Pages: 1 - 8
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      The article reports a simple, economic, and green method for preparing water-soluble, nitrogen and sulfur co-doped carbon quantum dots via a one-step hydrothermal method. Pomegranate juice served as the carbon source, and the L-cysteine provided nitrogen and sulfur. Co-doped carbon dots were characterized by X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), and Fourier transform infrared (FTIR) spectroscopy techniques. The co-doped carbon dots served as fluorescent probes for sensitive and selective detection of cephalexin. Briefly, the co-doped carbon dot systems showed quenching of photoluminescence intensity in the presence of cephalexin. The decrease of fluorescence intensity made it possible to analyze cephalexin with satisfactory detection limits and linear ranges. The Sterne–Volmer plot showed a linear relationship (R2 = 0.998) between F0/F and the concentration of cephalexin over the range from 0.3 to 10 μmol L−1. The limit of detection (LOD) was estimated to be 1 × 10−7 mol L−1 (at a signal to noise ratio of 3). To validate the applicability, the described method was successfully applied for the detection of cephalexin in human urine and raw milk samples.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-03T08:00:00Z
      DOI: 10.1139/cjc-2016-0531
       
  • Synthesis and biological evaluation of structurally simplified noscapine
           analogues as microtubule binding agents
    • Pages: 1 - 7
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      This paper reports on the results of chemical synthesis and biological assays performed on several new analogues of noscapine. We have successfully synthesized four noscapine analogues called 1a–4a, as well as their four corresponding enantiomers called 1b–4b. The chemical pathway consisted of three steps with yields in excess of 60% in each step. Subsequently, we have performed biological activity assays intended to reveal the mode of action of these compounds on microtubules in buffer and in cancer cell lines. We have assayed fluorescence quenching effects in microtubule polymerization experiments, cytotoxicity evaluation in breast cancer cell lines, as well as microtubule dynamicity assessments, for each of the synthesized compounds. Finally, we performed computational docking simulations to two binding sites on β-tubulin: (a) the colchicine binding site and (b) the noscapine binding site. Our results indicate that these compounds have relatively low cytotoxicity profile and less pronounced effects on microtubule dynamics compared with noscapine. Our computational results indicate that these compounds bind to both putative binding sites but have higher affinity for the colchicine site.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-03T08:00:00Z
      DOI: 10.1139/cjc-2016-0649
       
  • Colloidal synthesis of Pt–In bimetallic nanoparticles for propane
           dehydrogenation
    • Pages: 1 - 6
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Recently, Pt-based bimetallic nanoparticles have drawn much attention because of their great catalytic performance and wide applications in diverse fields. In this work, we report that bimetallic Pt–In nanoparticles with uniform size distribution and controllable composition can be synthesized through a one-step, facile colloidal approach. Various characterization tools such as XRD, TEM, XPS, and synchrotron techniques have been used to characterize the as-obtained nanoparticles. It is demonstrated that the Pt and In elements are homogeneously distributed in the whole nanoparticle. The bimetallic Pt–In nanoparticles have shown great catalytic performance, including high activity, high selectivity, and high stability, for the propane dehydrogenation reaction to produce propene, one of the most important chemicals. The excellent catalytic performance makes Pt–In bimetallic nanoparticles promising catalysts in future industrial application.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-03T08:00:00Z
      DOI: 10.1139/cjc-2017-0033
       
  • Corrigendum: Bonding analysis of ylidone complexes EL2 (E = C–Pb) with
           phosphine and carbene ligands L
    • Pages: 1 - 1
      Abstract: Canadian Journal of Chemistry, e-First Articles.

      Citation: Canadian Journal of Chemistry
      PubDate: 2017-03-02T07:19:35Z
      DOI: 10.1139/cjc-2017-0050
       
  • Investigation of CeTi2O6- and CaZrTi2O7-containing glass–ceramic
           composite materials
    • Pages: 1 - 12
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Glass–ceramic composite materials are being investigated for numerous applications (i.e., textile, energy storage, nuclear waste immobilization applications, etc.) due to the chemical durability and flexibility of these materials. Borosilicate and Fe–Al–borosilicate glass–ceramic composites containing brannerite (CeTi2O6) or zirconolite (CaZrTi2O7) crystallites were synthesized at different annealing temperatures. The objective of this study was to understand the interaction of brannerite or zirconolite-type crystallites within the glass matrix and to investigate how the local structure of these composite materials changed with changing synthesis conditions. Powder X-ray diffraction (XRD) and Backscattered electron (BSE) microprobe images have been used to study how the ceramic crystallites dispersed in the glass matrix. X-ray absorption near edge spectroscopy (XANES) spectra were also collected from all glass–ceramic composite materials. Examination of Ti K-, Ce L3-, Zr K-, Si L2,3-, Fe K-, and Al L2,3-edge XANES spectra from the glass–ceramic composites have shown that the annealing temperature, glass composition, and the loading of the ceramic crystallites in the glass matrix can affect the local environment of the glass–ceramic composite materials. A comparison of the glass–ceramic composites containing brannerite or zirconolite crystallites has shown that similar changes in the long range and local structure of these composite materials occur when the synthesis conditions to form these materials or the composition are changed.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-02-21T08:00:00Z
      DOI: 10.1139/cjc-2016-0633
       
  • Computing UV–vis spectra of 1-bromo-1-propene: a comparison of model
           core potential and all-electron basis sets
    • Pages: 1 - 5
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Vacuum ultraviolet (VUV) spectroscopy can be used to identify different isomers in complicated mixtures of many molecules. In this work, calculated VUV spectra are compared with spectra of experimental mixtures to benchmark appropriate computational methods. Because the benchmark molecule, 1-bromo-1-propene, contains a heavy atom, both all-electron and model core potential basis sets were investigated. Time-dependent density functional theory (TD-DFT) can accurately compute electronic excited states at low-energy excitations and was cross-checked at higher energies against results from the symmetry adapted cluster–configuration interaction (SAC–CI) method. TD-DFT was determined to be satisfactory at low energies; however, excitation energies can deviate by 0.5 eV at high energies. TD-DFT with both all-electron and model core potential basis sets produced satisfactory excitation energies for the lower excited states. This method is also satisfactory at predicting spectra produced experimentally, including a mixture of isomers (cis- and trans-1-bromo-1-propene), with the exception of underestimating oscillator strength.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-02-15T08:00:00Z
      DOI: 10.1139/cjc-2016-0518
       
  • A mechanistic study of anti-HIV activities of antifungal peptides
    • Pages: 1 - 8
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      HIV patients are constantly at risk of developing internal fungal infection and are thus regularly prescribed antifungal medications. Several classes of antifungal agents have been developed to combat ever increasing cases of resistant strains of fungi. Azoles, despite being the most popular clinical choice, are not devoid of side effects. Many antimicrobial peptides have also been tested in search of safe, nontoxic antifungals but none succeeded as a commercial alternative. Recent research attempts show continued interest in these compounds and the complexities associated. Some experimental observations indicate involvement of these antimicrobial peptides in enhancing the efficacy of anti-HIV agents. We present here an intertwined approach to deal with two fatal diseases, internal fungal infection and HIV infection. Several naturally occurring antimicrobial peptides have been studied for their possible interaction with the viral RNA primer binding site (template) through interactions other than the base pair – base pair type. Peptides have been prepared and docked into viral template utilizing extra precision, flexible ligand docking. Implicit solvent was added around the complex and MMGBSA interaction energies were computed. Druggability aspects were explored by calculating ADME-related properties. A peptidomimetic compound has been strategically designed to introduce some druggability features in the peptide maintaining its viral template inhibition capability. The designed peptidomimetic lead compound may help in obtaining nontoxic anti-HIV agents in the future. This is the first study to suggest a plausible explanation for the anti-HIV activity of antifungal peptides at the molecular level and corroborate experimental findings of synergistic effects of these peptides on anti-HIV agents.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-02-15T08:00:00Z
      DOI: 10.1139/cjc-2017-0046
       
  • Effect of ortho-substituted aniline on the corrosion protection of
           aluminum in 2 mol/L H2SO4 solution
    • Pages: 1 - 8
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Corrosion protection of aluminum in 2 mol/L H2SO4 solution is examined in the presence of ortho-substituted aniline derivatives using potentiodynamic polarization and electrochemical impedance spectroscopy measurements. Density function theory (DFT) calculations are performed to investigate the aluminum–electrolyte interface relationship in the absence and presence of both ortho-substituted aniline derivatives and sulphate anions, as well as their roles in the protection efficiency at the atomic level. Our results show that ortho-aniline derivatives are good inhibitors and that their efficiencies improved as the concentration increased. SEM–EDX analysis is used to confirm the adsorption thermodynamics of the studied compounds on the aluminum surface. The best inhibitory effect is exhibits in the presence of the methyl group in ortho-position followed by ortho-carboxilic compared to aniline. The adsorption of these compounds on the aluminum surface is well described by Langmuir adsorption isotherm as well as the experimental and the theoretical adosrption energies are in a good agreement. DFT calculations also show that the interaction between the inhibitors and the aluminum surface is mainly electrostatic and depends on the type of the ortho-substituted group in addition to the sulphate anions.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-02-13T08:00:00Z
      DOI: 10.1139/cjc-2016-0513
       
  • Synthesis of amphiphilic ABA triblock oligomer via ATRP and its surface
           properties
    • Pages: 1 - 7
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      A series of novel amphiphilic ABA-type poly(tridecafluorooctylacrylate)-poly(ethylene glycol)-poly(tridecafluorooctylacrylate) (henceforth referred to as p-TDFA-PEG-p-TDFA) triblock oligomers were successfully synthesized via atom transfer radical polymerization (ATRP) using well-defined Br-PEG-Br as macroinitiator and copper as catalyst. The block oligomers were characterized by Fourier transform infrared (FTIR) spectroscopy and 1H and 19F nuclear magnetic resonances (NMR). Gel permeation chromatography (GPC) showed that the block oligomers have been obtained with narrow molecular weight distributions of 1.22–1.33. X-ray photoelectron spectroscopy (XPS) was carried out to confirm the attachment of p-TDFA-PEG-p-TDFA onto the silicon substrate, together with the chemical compositions of p-TDFA-PEG-p-TDFA. The wetabilities of the oligomer films were measured by water contact angles (CAs). Water CAs of p-TDFA-PEG-p-TDFA film were measured and their morphologies were tested by atomic force microscopy (AFM). The result showed that the CAs of the oligomer films, which possess fluoroalkyl groups assembled on the outer surface, increase after heating due to the migration of fluoroalkyl groups and the resulted microphase separation of the p-TDFA-PEG-p-TDFA.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-02-13T08:00:00Z
      DOI: 10.1139/cjc-2016-0591
       
  • Near-infrared 2Eg → 4A2g and visible LMCT luminescence from a molecular
           bis-(tris(carbene)borate) manganese(IV) complex
    • Pages: 1 - 6
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      The molecular bis-(tris(carbene)borate) manganese(IV) complex [{PhB(MeIm)3}2Mn](OTf)2 shows 2Eg → 4A2g luminescence at 828 nm in the solid state at 85 K; this wavelength is longer by approximately 100 nm than the wavelengths typically observed for manganese(IV) and chromium(III) doped solids and for molecular chromium(III) complexes. Weak luminescence is also observed from a LMCT excited state with an absorption maximum at 500 nm. This represents the first molecular manganese(IV) compound for which luminescence has been reported.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-02-08T08:00:00Z
      DOI: 10.1139/cjc-2016-0607
       
  • DABCO as a green catalyst for the synthesis of pyranoquinoline derivatives
    • Pages: 1 - 4
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      In this study, a rapid and convenient synthesis of quinolines was developed. The reaction involves a one-pot synthesis of pyranoquinoline derivatives from aldehyde, malonitrile, and 8-hydroxyquinoline using DABCO as a catalyst at 80 °C in H2O/EtOH as the solvent in good to high yields.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-02-02T08:00:00Z
      DOI: 10.1139/cjc-2016-0537
       
  • Structural, vibrational (FTIR and FT-Raman), NMR, UV–vis spectral
           analysis, and DFT study of
           
    • Pages: 1 - 10
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Vibrational and spectral characterizations of 2-(6-oxo-2-thioxo tetrahydro pyrimidin-4(1h)-ylidene) hydrazine carboxamide (OTHHPYHC) were experimentally presented for the ground state using FTIR and FT-Raman and theoretically presented by density functional theory (DFT) using B3LYP correlation function with the basis set 6-31G(d,p). The geometrical parameters, energies, and wavenumbers have been obtained. The fundamental assignments were performed on the basis of total energy distribution. The first order hyperpolarizability (β0) and relative properties (β, α0, and Δα) were calculated using B3LYP/6-31G(d, p) method. Solidity of the molecule due to hyperconjugative interactions and charge delocalization has been analysed using natural bond orbital (NBO) analysis. The charge distribution and electron transfer from bonding to antibonding orbitals and electron density in the σ* and π* antibonding orbitals confirms interaction within the molecule. In addition to this, Mulliken population and HOMO–LUMO analysis have been used to support the information of structural properties.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-02-01T08:00:00Z
      DOI: 10.1139/cjc-2016-0655
       
  • Enhancing the removal of methylene blue by modified ZnO nanoparticles:
           kinetics and equilibrium studies
    • Pages: 1 - 11
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      This research aims to use modified ZnO nanoparticles to enhance the removal rate of the methylene blue (MB) dye. ZnO nanoparticles are modified by coating their surface with Congo red (CR) dye, henceforth referred to as ZnO/CR. This process is used to produce a Lewis acid on the surface of ZnO to attract any Lewis base such as a MB dye (MB+). Therefore, the stability of ZnO/CR improved, and it resists the change in pH value (from 3 to 9). Several analysis techniques such as scanning electron microscopy, X-ray diffraction, FTIR, and BET method were used to characterize ZnO/CR. Nonlinear and linear regressions of pseudo first-order, pseudo second-order, and Elovich models were used to calculate the kinetic parameters of the adsorption process. The best-fit kinetic equation was investigated using three functions of error analysis: the sum of the squares of the errors, chi-square analysis, and the coefficient of determination. The intraparticle diffusion equation was used to study the diffusion process. The adsorption process of the MB followed the Langmuir model with a maximum capacity (qm) value of 43.5 mg/g. This value is six times greater than the value calculated with pure ZnO. Thermodynamic parameters ΔS•, ΔH•, and ΔG• were investigated at four temperatures (10, 20, 30, and 40 °C). The uptake process of the MB occurs spontaneously following endothermic process and an increase in the system disorder. The rate of adsorption was controlled mainly by a Lewis acid–base interaction and H bonding. Furthermore, the removal of the MB by ZnO/CR powder worked well as a chemical and physical adsorption process.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-01-27T08:00:00Z
      DOI: 10.1139/cjc-2016-0456
       
  • Electrochemical detection of chlorpheniramine maleate in the presence of
           an anionic surfactant and its analytical applications
    • Pages: 1 - 7
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Improvement of methods for the detection of an analyte at a low concentration with high sensitivity has become an important point of interest. An effort has been made to know the electrochemical behavior of chlorpheniramine maleate in the presence of an anionic surfactant. Voltammograms were obtained in the range of 6.0–11.2 pH, and the maximum peak current (IP) was observed at pH 10.4. Various physicochemical parameters were estimated, including the process on the surface of the electrode, which was found to be diffusion controlled, heterogeneous rate constant, number of electrons transferred, and charge transfer coefficient. Square wave voltammetry of chlorpheniramine maleate at the modified electrode exhibited a linear calibration curve in the concentration range of 1.0–100 μmol/L, with a limit of detection of 28 nmol/L. The proposed technique was successfully used for the determination of chlorpheniramine maleate in pharmaceuticals, as well as in biological samples.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-01-24T08:00:00Z
      DOI: 10.1139/cjc-2016-0406
       
  • Cooperativity between the hydrogen bonding and σ-hole interaction in
           linear NCX···(NCH)n=2–5 and O3Z···(NCH)n=2–5 complexes (X = Cl,
           Br; Z = Ar, Kr): a comparative study
    • Pages: 1 - 10
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Quantum chemical calculations are performed to investigate the cooperativity of hydrogen bonding with halogen or aerogen bonding interactions in linear NCX···(NCH)n=2–5 and O3Z···(NCH)n=2–5 clusters, where X = Cl, Br and Z = Ar, Kr. To understand the cooperativity mechanism in these systems, the corresponding binary NCX···NCH and O3Z···NCH complexes are also considered. The binding distances, interaction energies, and bonding properties of the NCX···(NCH)n=2–5 and O3Z···(NCH)n=2–5 clusters are analyzed in detail. It is found that the cooperative effects in the hydrogen bonding tend to strengthen X···N and Z···N interactions. For both NCX···(NCH)n and O3Z···(NCH)n clusters, a small bond shrinkage is observed from n = 4 to n = 5, which suggests that the cooperativity effects are almost saturated in the larger clusters (n > 5). As the size of the X or Z atom is increased, the magnitude of the cooperative energy in these systems is also increased, which is mainly ascribed to changes in electrostatic potentials and orbital interactions. Our results indicate that the cooperative effects lead to a substantial change in the 14N nuclear quadrupole coupling constants of the NCH molecule.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-01-20T08:00:00Z
      DOI: 10.1139/cjc-2016-0640
       
  • Computational investigations on structural and electronic properties of
           CuI nanoparticles immobilized on modified poly(styrene-co-maleic
           anhydride), leading to an unexpected but efficient catalyzed synthesis of
           1,4-dihydropyridine via Hantzsch pyridine synthesis
    • Authors: Majid M. Heravi, Tayebeh Hosseinnejad, Niousha Nazari
      Pages: 1 - 7
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      A quantitative description for the interaction of Cu(I) with poly(styrene-co-maleic anhydride) modified with 4-aminopyridine (denoted as CuI/SMI complex) is presented using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) approaches. Topological analysis of electron density revealed the existence of effective interactions between Cu(I) ions and the nitrogen in the pyridine ring. Interestingly, the results also showed that there is considerable interaction between Cu(I) and the oxygen of the carbonyl motif in the SMI ligand. Thus, CuI/SMI was examined as a heterogeneous and recyclable catalyst in Hantzsch pyridine synthesis under solvent-free conditions, affording diverse 1,4-dihydropyridines (1,4-DHPs) in excellent yields with relatively short reaction times.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-01-20T08:00:00Z
      DOI: 10.1139/cjc-2016-0507
       
  • The Truce–Smiles rearrangement and related reactions: a review
    • Pages: 1 - 22
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      The Truce–Smiles rearrangement is an X → C aryl migration reaction that is achieved by an intramolecular nucleophilic aromatic substitution pathway. The reaction exhibits a wide substrate scope with respect to a migrating aryl ring and leaving group, appearing in many different tandem reaction sequences, to achieve a wide variety of product outcomes. We present an extensive survey of reported examples of the Truce–Smiles rearrangement from the chemistry literature (1950s until present) organized by various substrate design variables or aspects of the reaction method. Present deficiencies in our understanding of the reaction are identified with recommendations for future research directions and useful developments in the application of the reaction are celebrated.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-01-16T08:00:00Z
      DOI: 10.1139/cjc-2016-0594
       
  • Synthesis of tricyanomethanesulfonic acid as a novel nanostructured and
           recyclable solid acid: application at the synthesis of biological
           henna-based chromenes
    • Pages: 1 - 11
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      A novel and unique nanostructured solid acid, namely tricyanomethanesulfonic acid (TCMS), was designed, synthesized, and attained as an ecofriendly, reusable catalyst for the one-pot three-component synthesis of 2-amino-3-cyano-4-aryl-5,10-dioxo-5,10-dihydro-4H-benzo[g]chromene derivatives from the reaction between aromatic aldehydes, 2-hydroxynaphthalene-1,4-dione (henna), and malononitrile under solvent-free conditions at room temperature with good to excellent yields and a short reaction time. The TCMS catalyst was prepared and fully characterized by FTIR, 1H NMR, 13C NMR, mass, X-ray diffraction patterns (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), thermal gravimetric (TG), and derivative thermal gravimetric (DTG) analyses. The nanostructured solid acid catalyst was simply recycled at least eight times without any loss of catalytic activity. This process is improved as a safe and appropriate procedure for the synthesis of 2-amino-3-cyano-4-aryl-5,10-dioxo-5,10-dihydro-4H-benzo[g]chromenes using an environmentally friendly and green recyclable catalyst. Thus, TCMS is a good candidate for the synthesis of new molecular organic frameworks and gelators.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-01-11T08:00:00Z
      DOI: 10.1139/cjc-2016-0534
       
  • Computational design of three Cu-induced triangular pyrimidines based DNA
           motifs with improved conductivity
    • Pages: 1 - 9
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Novel DNA triangular pyrimidine derivatives are designed by metal decoration through replacement of H by Cu in the Watson–Crick hydrogen bond region. The DFT method is used to examine the coordination of triangle-arranged Cu with three pyrimidines in nonplanar three-bladed turbine geometries. The Cu···Cu cuprophilic bonds are ascribed to the partially occupied d orbitals without direct molecular orbital (MO) interactions. Four-center bonds depend on Cu–N/O bonds, which are contributed by p orbitals of N/O atoms along or perpendicular to the bond axis. The activity of frontier MOs is modulated, leading to the decrease of gaps, ionization potentials (IPs), and electron affinities (EAs) desired for the improvement of conductivity. The hole trapping ability is assured by virtue of the spin density distributed on Cu. On average, the single electron density is located on π orbitals of three aromatic base rings. There is paramagnetic electron delocalization on the inner d orbitals of triangle region. The analysis of electron localization function ELF-π and electrostatic potential maps reveals that the outer strong π–π stacking interaction together with the inner d orbital channel enable effective transduction of electrical signals along the Cu–DNA nanowires. The 3Cu-induced triangular pyrimidines have important potential applications as structural motifs of molecular electronic devices.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-01-11T08:00:00Z
      DOI: 10.1139/cjc-2016-0595
       
  • Magnetic mixed hemimicelle solid-phase extraction based on mixed
           hemi-/ad-micelle SDS-coated magnetic nanoparticles Fe2-xAlxO3 (x = 0.4)
           for the fluorimetric determination of carvedilol in biological samples
    • Authors: Juanli Du, Hao Wu, Xiaohui Du, Zhimin Zhao, Xin Zhao, Yating Shi, Xiaozhen Guo, Liming Du
      Pages: 1 - 8
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      Mixed hemi-/ad-micelle SDS-coated magnetic nanoparticles (Fe2-xAlxO3 (x = 0.4)) were used as an efficient adsorbent for the extraction and preconcentration of carvedilol (CVD) based on magnetic mixed hemimicelle solid-phase extraction. The Fe2-xAlxO3 magnetic nanoparticles not only have better stability and resistance to acidity, as well as alkalinity, but also are easy to prepare, inexpensive, and environmentally friendly. Several parameters that affected the extraction efficiency were investigated, including the type and volume of desorption solvent, extraction and desorption times, pH of the solution, zeta potential, and amounts of adsorbent and surfactant. Under the optimized extraction conditions, the developed method showed good linearity (R2 = 0.9998) within the range of 0.02–2.7 ng mL−1, and the limit of detection was 0.009 ng mL−1. The spiked recoveries of CVD in urine and plasma samples ranged from 101.50% to 111.00%. To the best of our knowledge, this is the first time that a mixed hemi-/ad-micelle solid-phase extraction method based on magnetic separation and nanoparticles has been used as a simple and sensitive method for the monitoring of CVD in biological samples.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-01-09T08:00:00Z
      DOI: 10.1139/cjc-2016-0385
       
  • Adsorption studies of ferroin in aqueous solution onto graphite oxide
    • Authors: Thimmasandra Narayan Ramesh, D.H. Ramyashree, K.C. Sandhya
      Pages: 1 - 6
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      The adsorption of ferroin by graphite oxide was studied by changing different parameters, i.e., pH, duration, concentration of ferroin, adsorbent dose, and temperature. The removal of ferroin in aqueous solution by graphite oxide increases with increase in contact time, adsorbent dose, pH, and temperature. The reaction rate of adsorption of ferroin onto graphite is a multilayer phenomenon and was found to follow pseudo second order kinetics. At 60 °C with pH 4, we observe an adsorption rate of graphite oxide with a capacity of 0.00692 mg per 10 mg of ferroin due to the presence of surface oxygen functional groups that dictate the adsorption capacity. Optimal conditions for adsorption of ferroin onto graphite oxide were determined and reported.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-01-04T08:00:00Z
      DOI: 10.1139/cjc-2016-0435
       
  • Extended energy and its dependence on molecular structure
    • Authors: Ivan Gutman, Boris Furtula, Kinkar Ch. Das
      Pages: 1 - 4
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      The extended energy ([math]) is a vertex degree based and spectrum-based molecular structure descriptor, shown to be well correlated with a variety of physicochemical molecular properties. We investigate the dependence of [math] on molecular structure and establish its basic characteristics. In particular, we show how [math] is related with the geometric–arithmetic (GA) topological index. Our main finding is that the difference between [math] and the total π-electron energy is linearly proportional to the difference between the number of edges and the GA index.
      Citation: Canadian Journal of Chemistry
      PubDate: 2017-01-04T08:00:00Z
      DOI: 10.1139/cjc-2016-0636
       
  • New concept for the design of zero-hydrogen energetic materials with high
           energy and low sensitivity: achieving a good balance among parent
           compounds, nitro groups, and N-oxides
    • Authors: Qiong Wu, Linghua Tan, Zusheng Hang, Weihua Zhu
      Pages: 1 - 7
      Abstract: Canadian Journal of Chemistry, e-First Articles.
      A new powerful zero-hydrogen energetic compound DNDOBTT (2,7-dinitro-4N,9N-dioxide-bis[1,2,4]-triazolo)[1,5-b:1′,5′e][1,2,4,5] tetrazine) was produced by a new design concept of achieving a balance among the parent compound, nitro groups, and N-oxides. Its structure and properties was studied by the density functional theory. The breaking of N–N bond in the tetrazine ring is an initial decomposition step of DNDOBTT, and the energy barrier was predicted to be 175 kJ·mol−1. DNDOBTT has comparable detonation performance with some CHNO energetic compounds, including the most powerful ONC (octanitrocubane), whereas its sensitivity and thermal stability are obviously lower and better than those of ONC, respectively, indicating that DNDOBTT has both the high energy and reduced sensitivity and may be a valuable candidate for experiments. Therefore, a new novel energetic material DNDOBTT with good overall performance has been obtained successfully by the new design concept, and it may be applied to design and develop other novel improved zero-hydrogen energetic materials.
      Citation: Canadian Journal of Chemistry
      PubDate: 2016-12-19T08:00:00Z
      DOI: 10.1139/cjc-2016-0355
       
 
 
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