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  Subjects -> CHEMISTRY (Total: 844 journals)
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CHEMISTRY (597 journals)            First | 1 2 3 | Last

Showing 401 - 600 of 735 Journals sorted alphabetically
Jurnal Penelitian Sains (JPS)     Open Access  
Jurnal Teknologi Informasi     Open Access   (Followers: 2)
Karbala International Journal of Modern Science     Open Access   (Followers: 2)
Kinetics and Catalysis     Hybrid Journal   (Followers: 3)
Korea-Australia Rheology Journal     Hybrid Journal  
Langmuir     Full-text available via subscription   (Followers: 48)
Latvian Journal of Chemistry     Open Access   (Followers: 1)
Lebensmittelchemie     Hybrid Journal   (Followers: 1)
Lipid Insights     Open Access  
Luminescence     Hybrid Journal   (Followers: 3)
Macromolecular Materials & Engineering     Hybrid Journal   (Followers: 5)
Macromolecular Rapid Communications     Hybrid Journal   (Followers: 6)
Macromolecular Research     Hybrid Journal   (Followers: 1)
Macromolecular Symposia     Hybrid Journal   (Followers: 1)
Macromolecular Theory and Simulations     Hybrid Journal   (Followers: 1)
Macromolecules     Full-text available via subscription   (Followers: 36)
Maghrebian Journal of Pure and Applied Science     Full-text available via subscription  
Magnetic Resonance in Chemistry     Hybrid Journal   (Followers: 11)
Magnetochemistry     Open Access  
Marine Chemistry     Hybrid Journal   (Followers: 6)
Marine Drugs     Open Access   (Followers: 3)
MATEC Web of Conferences     Open Access   (Followers: 2)
Materials Characterization     Hybrid Journal   (Followers: 30)
Materials Horizons     Full-text available via subscription   (Followers: 1)
Materials Research Bulletin     Hybrid Journal   (Followers: 22)
Materials Science Monographs     Full-text available via subscription   (Followers: 1)
Materials Science-Poland     Open Access  
Materials Sciences and Applications     Open Access   (Followers: 2)
MedChemComm     Full-text available via subscription   (Followers: 7)
Medicinal Chemistry Research     Hybrid Journal   (Followers: 16)
Metallography, Microstructure, and Analysis     Hybrid Journal   (Followers: 1)
Metallomics     Full-text available via subscription  
Micro and Nano Systems Letters     Open Access   (Followers: 5)
Microchimica Acta     Hybrid Journal   (Followers: 2)
Microporous and Mesoporous Materials     Hybrid Journal   (Followers: 6)
Modern Research in Catalysis     Open Access   (Followers: 1)
Molbank     Open Access   (Followers: 1)
Molecules     Open Access   (Followers: 4)
Molecules and Cells     Hybrid Journal   (Followers: 2)
Monatshefte für Chemie - Chemical Monthly     Hybrid Journal   (Followers: 5)
Mongolian Journal of Chemistry     Open Access  
Moscow University Chemistry Bulletin     Hybrid Journal   (Followers: 1)
MRS Bulletin     Full-text available via subscription   (Followers: 4)
MRS Online Proceedings     Full-text available via subscription   (Followers: 1)
Nachrichten aus der Chemie     Hybrid Journal   (Followers: 17)
Nano Convergence     Open Access  
Nano Reviews & Experiments     Open Access   (Followers: 12)
Nanocontainers     Open Access  
Nanomaterials and the Environment     Open Access  
Nanoscale     Full-text available via subscription   (Followers: 14)
Nanoscale Research Letters     Open Access   (Followers: 3)
Nanoscience and Nanotechnology Letters     Full-text available via subscription   (Followers: 4)
Nanospectroscopy     Open Access  
Natural Product Reports     Full-text available via subscription   (Followers: 7)
Natural Products Journal     Hybrid Journal  
Natural Science     Open Access   (Followers: 9)
Nature Chemistry     Full-text available via subscription   (Followers: 69)
Nature Protocols     Full-text available via subscription   (Followers: 57)
New Journal of Chemistry     Full-text available via subscription   (Followers: 23)
Nitric Oxide     Hybrid Journal   (Followers: 1)
Nova Biotechnologica et Chimica     Open Access  
Nukleonika : International Journal of Nuclear Research     Open Access   (Followers: 2)
Open Chemistry     Open Access   (Followers: 7)
Open Journal of Composite Materials     Open Access   (Followers: 15)
Open Journal of Inorganic Non-metallic Materials     Open Access   (Followers: 2)
Open Journal of Medicinal Chemistry     Open Access   (Followers: 4)
Open Journal of Polymer Chemistry     Open Access   (Followers: 10)
Open Journal of Synthesis Theory and Applications     Open Access   (Followers: 1)
Orbital - The Electronic Journal of Chemistry     Open Access   (Followers: 2)
Organic & Biomolecular Chemistry     Full-text available via subscription   (Followers: 81)
Organometallics     Full-text available via subscription   (Followers: 15)
Organosulfur Chemistry     Full-text available via subscription   (Followers: 1)
Oxidation of Metals     Hybrid Journal   (Followers: 20)
Peptidomics     Open Access  
Pharmaceuticals     Open Access   (Followers: 5)
Pharmaceutics     Open Access   (Followers: 4)
Phosphorus, Sulfur, and Silicon and the Related Elements     Hybrid Journal   (Followers: 3)
Photochemistry and Photobiology     Hybrid Journal   (Followers: 1)
Physical Sciences Reviews     Full-text available via subscription  
Physics and Materials Chemistry     Open Access   (Followers: 1)
Phytochemistry     Hybrid Journal   (Followers: 6)
Phytochemistry Letters     Full-text available via subscription   (Followers: 3)
Plasma Chemistry and Plasma Processing     Hybrid Journal   (Followers: 2)
Polímeros : Ciência e Tecnologia     Open Access  
Polycyclic Aromatic Compounds     Hybrid Journal  
Polyhedron     Hybrid Journal   (Followers: 4)
Polymer Chemistry     Full-text available via subscription   (Followers: 19)
Polymer Degradation and Stability     Hybrid Journal   (Followers: 23)
Polymer Engineering & Science     Hybrid Journal   (Followers: 13)
Polymer Reviews     Hybrid Journal   (Followers: 34)
Polymer Science Series D     Hybrid Journal   (Followers: 3)
Polymer Testing     Hybrid Journal   (Followers: 56)
Polymer-Plastics Technology and Engineering     Hybrid Journal   (Followers: 5)
Polymers     Open Access   (Followers: 12)
Procedia Chemistry     Open Access  
Proceedings in Radiochemistry     Open Access  
Proceedings of the Combustion Institute     Full-text available via subscription   (Followers: 4)
Processes     Open Access  
Progress in Heterocyclic Chemistry     Full-text available via subscription  
Progress in Lipid Research     Hybrid Journal   (Followers: 2)
Progress in Organic Coatings     Hybrid Journal   (Followers: 7)
Progress in Polymer Science     Full-text available via subscription   (Followers: 32)
Progress in Reaction Kinetics and Mechanism     Full-text available via subscription   (Followers: 2)
Progress in Solid State Chemistry     Full-text available via subscription   (Followers: 3)
Progress in Surface Science     Full-text available via subscription   (Followers: 3)
Protein Science     Hybrid Journal   (Followers: 44)
Pure and Applied Chemistry     Full-text available via subscription   (Followers: 7)
Química Nova     Open Access  
Quimica Viva     Open Access  
Radiochemistry     Hybrid Journal   (Followers: 2)
Rapid Communications in Mass Spectrometry     Hybrid Journal   (Followers: 30)
Reaction Kinetics, Mechanisms and Catalysis     Hybrid Journal   (Followers: 1)
Recent Advances in Phytochemistry     Full-text available via subscription   (Followers: 3)
Recent Patents on Catalysis     Full-text available via subscription  
Recent Patents on Corrosion Science     Full-text available via subscription   (Followers: 2)
Recyclable Catalysis     Open Access   (Followers: 1)
Reports in Theoretical Chemistry     Open Access  
Research and Reports in Medicinal Chemistry     Open Access   (Followers: 4)
Research Journal of Phytochemistry     Open Access   (Followers: 3)
Review Journal of Chemistry     Hybrid Journal   (Followers: 1)
Reviews in Chemical Engineering     Hybrid Journal   (Followers: 5)
Reviews in Mineralogy and Geochemistry     Full-text available via subscription   (Followers: 2)
Reviews of Adhesion and Adhesives     Full-text available via subscription  
Revista CENIC. Ciencias Quimicas     Open Access   (Followers: 2)
Revista Científica : Instituto de Investigaciones Químicas y Biológicas de la Facultad de Ciencias Químicas y Farmacia. Universidad de San Carlos de Guatemala     Open Access  
Revista Colombiana de Química     Open Access  
Revista Cubana de Química     Open Access  
Revista de Ciencia y Tecnología     Open Access  
Revista de la Societat Catalana de Química     Open Access  
Revista ION     Open Access  
Revista Química : ciência, tecnologia e sociedade     Open Access  
Revista Virtual de Química     Open Access  
RSC Advances     Partially Free   (Followers: 27)
Rubber Chemistry and Technology     Full-text available via subscription   (Followers: 2)
Russian Chemical Reviews     Full-text available via subscription   (Followers: 6)
Russian Journal of Bioorganic Chemistry     Hybrid Journal   (Followers: 2)
Russian Journal of Coordination Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of General Chemistry     Hybrid Journal  
Russian Journal of Inorganic Chemistry     Hybrid Journal  
Science China Chemistry     Hybrid Journal   (Followers: 4)
Scientific Journal of Frontier Chemical Development     Open Access  
Scientific Reports     Open Access   (Followers: 30)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 15)
Separation & Purification Reviews     Hybrid Journal   (Followers: 8)
Separation Science and Technology     Hybrid Journal   (Followers: 11)
Silicon Chemistry     Hybrid Journal   (Followers: 2)
Smart Materials Research     Open Access   (Followers: 3)
Soft Nanoscience Letters     Open Access   (Followers: 1)
Solid State Communications     Hybrid Journal   (Followers: 6)
Solid State Nuclear Magnetic Resonance     Hybrid Journal   (Followers: 3)
Solid State Sciences     Hybrid Journal   (Followers: 7)
Solvent Extraction and Ion Exchange     Hybrid Journal   (Followers: 10)
Spectral Analysis Review     Open Access  
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy     Hybrid Journal   (Followers: 7)
Spectrochimica Acta Part B: Atomic Spectroscopy     Hybrid Journal   (Followers: 7)
Spectroscopy and Spectral Analysis     Full-text available via subscription  
Starch / Staerke     Hybrid Journal   (Followers: 4)
Steel Research International     Hybrid Journal   (Followers: 27)
Structural Chemistry     Hybrid Journal   (Followers: 1)
Studies in Natural Products Chemistry     Full-text available via subscription   (Followers: 3)
Sugar Series     Full-text available via subscription   (Followers: 4)
Supramolecular Chemistry     Hybrid Journal   (Followers: 4)
Surface and Coatings Technology     Hybrid Journal   (Followers: 31)
Surface Science     Hybrid Journal   (Followers: 20)
Surface Science Reports     Full-text available via subscription   (Followers: 15)
Sustainable Chemical Processes     Open Access   (Followers: 2)
Synfacts     Hybrid Journal   (Followers: 4)
Synlett     Hybrid Journal   (Followers: 63)
Synthesis     Hybrid Journal   (Followers: 82)
Talanta     Hybrid Journal   (Followers: 13)
Tenside Surfactants Detergents     Full-text available via subscription   (Followers: 2)
Tetrahedron     Hybrid Journal   (Followers: 86)
Tetrahedron Letters     Hybrid Journal   (Followers: 100)
Tetrahedron: Asymmetry     Hybrid Journal   (Followers: 34)
The Alkaloids: Chemistry and Biology     Full-text available via subscription   (Followers: 1)
The All Results Journals : Chem     Open Access   (Followers: 3)
The Canadian Journal of Chemical Engineering     Hybrid Journal   (Followers: 3)
The Enzymes     Full-text available via subscription   (Followers: 1)
The Protein Journal     Hybrid Journal   (Followers: 12)
Theoretical and Computational Chemistry     Full-text available via subscription   (Followers: 8)
Theoretical and Experimental Chemistry     Hybrid Journal  
Theoretical Chemistry Accounts     Hybrid Journal   (Followers: 4)
Thermochimica Acta     Hybrid Journal   (Followers: 16)
Tip Revista Especializada en Ciencias Quimico-Biologicas     Open Access  
Toxicology International     Open Access   (Followers: 4)
Toxicology Research     Partially Free   (Followers: 6)
Transition Metal Chemistry     Hybrid Journal   (Followers: 2)
Turkish Journal of Biochemistry     Open Access  
Turkish Journal of Chemistry     Open Access  
Ultrasonics Sonochemistry     Hybrid Journal   (Followers: 3)
Universal Journal of Chemistry     Open Access  
Western Undergraduate Research Journal : Health and Natural Sciences     Open Access  
Wiley Interdisciplinary Reviews : Computational Molecular Science     Hybrid Journal   (Followers: 4)
World Journal of Chemical Education     Open Access   (Followers: 1)
X-Ray Spectrometry     Hybrid Journal   (Followers: 9)
Zeitschrift für Naturforschung B : A Journal of Chemical Sciences     Open Access   (Followers: 1)

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Journal Cover Journal of Theoretical and Computational Chemistry
  [SJR: 0.364]   [H-I: 17]   [8 followers]  Follow
    
   Hybrid Journal Hybrid journal (It can contain Open Access articles)
   ISSN (Print) 0219-6336 - ISSN (Online) 1793-6888
   Published by World Scientific Homepage  [118 journals]
  • A theoretical study on the antioxidant properties of methoxy-substituted
           chalcone derivatives: A case study of kanakugiol and pedicellin through
           their Fe (II and III) coordination ability
    • Authors: Kemoabetswe R. N. Serobatse, Mwadham M. Kabanda
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      A theoretical study on the antioxidant properties of two chalcone derivatives, kanakugiol and pedicellin, is performed by considering their Fe[math] and Fe[math] coordination ability. The objective of the study is to elucidate the factors influencing the stability of the isolated conformers, the nature of the complexes, metal[math]ligand stability, metal ion affinities (MIA) and electronic properties of the cations before and after coordination to the ligand. The study is performed using the B3LYP/6–311[math]G(2d,p)//B3LYP/6–31[math]G(d,p) method. The LANL2DZ pseudopotential is selected to describe the Fe[math] ions. Time-dependent density functional theory (TDDFT) method is used to assess the electronic UV–Vis spectra of the isolated chalcones and their complexes with Fe[math] ions. The results suggest that the preferred complexes are those in which the Fe ion is coordinated at the hydroxyl-methoxy and hydroxyl-keto sites for kanakugiol and methoxy-keto site for pedicellin. Both kanakugiol and pedicellin have potential to chelate iron ions as demonstrated by their high MIA values in vacuo and in water solution. However, the ability of pedicellin to chelate iron is slightly lower than that of kanakugiol, indicating that the presence of the hydroxyl group has an effect of enhancing the metal binding abilities of the chalcone derivatives. In all the complexes obtained in vacuo, kanakugiol and pedicellin exhibit the ability to reduce the Fe[math] ion. In water solution (which mimics the environment in biological systems or studies performed in vivo), Fe[math] is reduced to Fe[math] upon coordination to the ligand while the oxidation number of Fe[math] upon coordination to the ligand remains virtually unchanged.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-07-15T05:34:04Z
      DOI: 10.1142/S0219633616500486
       
  • X-ray crystal and DFT study of a potent anti-HIV-1 agent:
           
    • Authors: Muhammad Jawwad Saif, Matloob Ahmad, Nazeran Idrees
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      This study presents structural features of an important benzothiazine derivative -[math]2-(5,5-Dioxido-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-4(2H)-yl)-N[math]-[(3-nitrophenyl)methylidene]acetohydrazide. Molecular structure is characterized by single crystal XRD and compared with optimized geometry at B3LYP/6-31G(d,p) and PBE0/6-31G(d,p) levels of density functional theory (DFT). Simulated properties (1H-NMR & IR) are in good correlation with experimental results. Electronic properties (coefficients of HOMO and LUMO) are also presented.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-07-11T06:58:31Z
      DOI: 10.1142/S0219633616500383
       
  • Behavioral pattern exploration of single guest, hexadecane-1,16-diol and
           hexadecane in urea inclusion compounds via molecular dynamics simulation
    • Authors: Siti Fatimah Zaharah Mustafa, Hasmerya Maarof, Mohammed Abu Naser, Hassan H. Abdallah, Ahmad Irfan, Rashid Ahmed
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The urea inclusion compounds, a unique polar organic crystalline complex, are considered as a potential candidate for a molecular separator of long chain alkane molecule. A well-defined structure of the crystalline channel systems constructed from hydrogen bonding arrangement of the urea molecules, can be used to understand the fundamental aspects of the processes involving ions or molecules transportation. To do so, in our work, molecular dynamics approach is implemented to understand the behavioral pattern of the hexadecane-1,16-diol and hexadecane guests’ related to translational and rotational orientation along the urea tunnel. Our obtained results reveal that high interaction of hexadecane-1,16-diol with urea host molecules offers a restricted environment inside urea tunnel, resulting in slowing down the guest movement. Hexadecane guest system, on the contrary, exhibits lower interaction whereby the translational and rotational movement is faster. Moreover, as the distance increases (along [math]-axis) in the urea tunnel, both guest systems favor a clockwise rotational orientation. Preference of the respected orientation indicates the influence of chiral urea tunnel on achiral guests that is clathrate inside the tunnel structure.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-07-07T11:14:58Z
      DOI: 10.1142/S0219633616500474
       
  • Vibrational and electronic profiles, molecular docking and biological
           prediction of 5-methoxy-1-[(5-methoxy- 1H-indol-2-yl)methyl]-1H-indole:
           Experimental and theoretical investigations
    • Authors: Nadia G. Haress, Devarasu Manimaran, Isaac Hubert Joe, Aida A. EL-Azzouny, Reem I. Al-Wabli, Mohamed I. Attia
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Indole derivatives represent an important class of privileged structures. Spectroscopic (Fourier transform infrared (FT-IR), FT-Raman, 1H and [math]C nuclear magnetic resonance (NMR)) investigations of the indole-bearing title compound, namely 5-methoxy-1-[(5-methoxy-1[math]-indol-2-yl)methyl]-1[math]-indole (MMIMI) have been carried out. The corresponding data of the MMIMI molecule were analyzed to understand its optimized geometry, and inter/intra-molecular interactions. The equilibrium geometry, harmonic vibrational wavenumbers, Frontier orbital energy, and natural bond orbital (NBO) analyses have been performed with the help of density functional theory (DFT) with B3LYP/6-311[math]G([math],[math]) level of theory. The vibrational modes have been unequivocally assigned using potential energy distribution analysis. The theoretically predicted wavenumbers have good agreement with the experimental values. NBO has confirmed the intra-molecular charge transfer interactions. HOMO–LUMO analysis was carried out to explore charge delocalization on the MMIMI molecule. The immunomodulatory activity of the title molecule was predicted using molecular docking approach.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-07-07T11:14:58Z
      DOI: 10.1142/S0219633616500462
       
  • Binding Free Energy and the structural changes determination in hGH
           protein with different concentrations of copper ions (A molecular dynamics
           simulation study)
    • Authors: Elham Tazikeh-Lemeski
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In this study, we estimated the optimum concentration of copper ions that are effective in the stability and the structural changes of human growth hormone (hGH) protein in the combination of different concentrations of these ions at the molecular level using molecular dynamics simulation by Gromacs 4.6.5 software. Moreover, to estimate the binding affinity of copper ions to hGH protein, binding free energies is calculated by the molecular mechanics Poisson–Boltzmann Surface Area (MM-PBSA). The analysis of molecular dynamics (MD) trajectories as dictionary of the secondary structure of protein (DSSP), solvent accessible surface area (SASA) and binding free energy calculations show that hGH protein structure is more stabilized by increasing a limited concentration of copper ions. These findings align with our previous experimental studies.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-06-21T08:14:46Z
      DOI: 10.1142/S0219633616500450
       
  • DFT study of structural, electronic, thermo-elastic properties and
           plausible origin of superconductivity due to quantum degenerate states in
           LaTiO3
    • Authors: Sohail Nadeem, Saad Tariq, M. Imran Jamil, Ejaz Ahmad, S. M. Sohail Gilani, Khurram Shahzad Munawar
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In this paper, computations based on generalized gradient approximations were carried out to investigate the structural, electronic and thermo-elastic properties of LaTiO3 within the frame work of Density Functional Theory. In structural properties, the ground state structural parameters have been found to be in good agreement with those cited in recent literature. For electronic properties, in-depth analysis of quantum degenerate electronic states of LaTiO3 have been explained on the grounds of Projected Density of States. Elastic properties corresponds to anisotropy, elastic moduli’s, phase stability, elastic wave velocities, thermal stability and Debye temperature were calculated and elaborated that has not yet been found in literature. In this observation, LaTiO3 exhibited ductile nature and physically stable indirect bandgap semiconductor behavior with quasi metallic nature near Fermi level due to La-Ti degenerate states. Moreover, longitudinal mode of vibration is observed to be maximum along [100] direction than transverse mode of vibration. A plausible reason of superconductivity may arise in LaTiO3 below Debye temperature.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-06-21T08:14:46Z
      DOI: 10.1142/S0219633616500449
       
  • Computational design of ZnP(P)4 stacks: Three modes of binding
    • Authors: Aleksey E. Kuznetsov
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      A large variety of metalloporphyrin arrays, including stacks, have been synthesized and extensively explored for their numerous applications in molecular devices. Motivated by the phenomenon of formation of stacks by regular metalloporphyrins, we performed the computational check of the stack formation between the MP(P)4 species without any linkers or substituents. For this we chose the ZnP(P)4 species as the simplest MP(P)4 compound. Three modes of binding or coordination were found to be possible between the monomeric ZnP(P)4 units. The “convexity-to-convexity” dimer I generally is the most stable compound with the highest binding energy. The dimers II and III are generally bound significantly weaker than the “convexity-to-convexity” dimer I. In the dimer I, the strongly convex shape of both monomer units was demonstrated. The Zn–Zn distances in the dimer I, ca. 3.5[math]Å, were computed to be significantly shorter than in two other dimers. This could lead to additional interactions between the metal centers with unpaired d-electrons involved in the formation of such a dimer. In the dimer I significant decrease of the charge was found on the Zn-centers, along with slight decrease of the positive charge on the P-centers coordinated to the Zn-centers of another monomer, and slight buildup of the positive charge on the P-centers not coordinated to the Zn-centers of another monomer.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-06-17T06:21:57Z
      DOI: 10.1142/S0219633616500437
       
  • Quantum chemical and spectroscopic investigations of
           4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid
    • Authors: Sheeraz Ahmad Bhat, Shabbir Ahmad
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The FTIR (4000–400[math]cm[math]) and the FT-Raman spectra (4000–50[math]cm[math]) of 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid are recorded and investigated. The spectra are interpreted using anharmonic frequency computations by VPT2, VSCF and PT2-VSCF methods within DFT/6-311G(d,p) framework. The root mean square (RMS) values indicate that VSCF computed frequencies are in close agreement with the observed frequencies. The combination and overtone bands are also identified in the FTIR spectrum. The intermolecular O-H[math]O hydrogen bonding interactions are discussed in the dimer structure of the molecule. The magnitudes of the coupling between pair of modes are also computed. The electronic spectra in water and ethanol solvents are analyzed using TD-B3LYP/6-311[math]G(d,p) level of theory. Molecular electrostatic potential (MEP) and HOMO-LUMO analysis are also performed.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-06-14T08:24:07Z
      DOI: 10.1142/S0219633616500425
       
  • Designing L-serine targeted molecularly imprinted polymer via theoretical
           investigation
    • Authors: Ambareesh Kumar Singh, Meenakshi Singh
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Molecular imprinting is one of few general, nonbiological methods for creating molecular receptors, but the progress in molecular imprinting calls for the predictive tools capable of understanding molecular level complexities of these processes. Thus, computational chemistry which predicts the suitability of functional monomer in designing the sensor for a particular analyte was attempted to design an amino acid (L-serine) sensor based on the molecular imprinting approach using density functional theory (DFT). Here, the computations were carried out to check the feasibility of best suited monomers for imprinting an amino acid (L-serine) in water and allied solvents. DFT method was utilized at B3LYP/6-31[math]G(d,p) level to optimize template, monomers and template-monomer complexes and basis set superposition error (BSSE) was corrected by means of the counterpoise (CP) method for complexes in gas phase. All monomers can be utilized for imprinting. 2-vinyl pyridine and acrylamide were found to be good for imprinting serine in water but toluene was found to be good porogen for imprinting serine with functional monomer acrylamide. This study will aid in designing a water-compatible MIP sensor for serine molecules, which could be a biomarker for certain neurological disorders.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-06-14T08:24:04Z
      DOI: 10.1142/S0219633616500413
       
  • Effect of alkaline earth metal at the single wall CNT mouth on the
           electronic structure and second hyperpolarizability
    • Authors: Kaushik Hatua, Prasanta K. Nandi
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In the present work, electronic structure and second hyperpolarizability of a number of alkaline earth metals (M [math] Be, Mg and Ca) complexes with carbon nanotube (CNT) has been studied by using different DFT functional. The complexes have sufficient thermal stability. Significant amount of charge transfer from metal to CNT results in stronger ground state polarization. The second hyperpolarizability obtained at different DFT functional (BHHLYP, CAM-B3LYP, B2PLYP, [math]B97XD) showed a consistent trend. The magnitude of second hyperpolarizability of M@CNT[3,0] complexes enhances rather appreciably when a second metal atom is introduced into other mouth position. The longitudinal component of second hyperpolarizability of M@CNT[3,0]@M complexes increases with increasing size of metal atom. The magnitude of second hyperpolarizability of Ca@CNT[3,0]@Ca complex is comparable with Fe([math]-C[math]B[math]. However, widening/lengthening of CNT markedly reduces the cubic responses. The two state model can qualitatively explain the variation of second hyperpolarizability.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-06-10T04:16:42Z
      DOI: 10.1142/S0219633616500401
       
  • Structural, spectroscopic (FT-IR, FT-Raman, NMR) and computational
           analysis (DOS, NBO, Fukui) of 3,5-dimethylisoxazole and
           4-(chloromethyl)-3,5-dimethylisoxazole: A DFT study
    • Authors: T. Kavitha, G. Velraj
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The theoretical and computational analysis of two isoxazole derivatives 3,5-dimethylisoxazole and 4-chloromethyl-3,5-dimethylisoxazole were carried out along with some of the experimental evidences. The density functional theory calculations of these compounds were done with DFT/B3LYP/6-31+G(d,p) basis set using Gaussian 09 software. From the DFT calculations, the optimization geometry, vibrational analysis, electronic properties, local reactivity descriptors, natural bond orbitals, and other structural properties of the title compounds were elucidated. The chemical shifts of every C and H atom of the title compounds were calculated using Gauge Independent Atomic orbitals (GIAO) method for both proton and carbon NMR spectra. The molecular electrostatic potential of DMI has been found out and the difference in MEP on addition of chloromethyl group is also discussed. The hyperpolarizability calculations of the investigated molecules shows that the nonlinear optical activity of CDMI is greater when compared to DMI.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-06-10T04:16:42Z
      DOI: 10.1142/S0219633616500395
       
  • Theoretical investigation on the structures and bonding properties of
           Pd(II), Pt(II) and Ni(II) complexes with tridentate CNC-pincer
           N-heterocyclic carbene ligands
    • Authors: Fen He, Xin Yang, Zhi-Yue Tian, Han-Guang Wang, Ying Xue
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The density functional theory (DFT) has been applied for the analysis of the bond between group 10 metals and N-heterocyclic carbene (NHC) in complexes (MCl(L-X): M [math] Pd(II), Pt(II), and Ni(II), L-X[math][2-(3-methylimidazolin-4,5-bisX-2-yliden-1-yl)-4-phenyl] amido, X [math]H, Cl and CN). Full geometry optimizations have been performed for all the ligands (L-X[math] anions), MCl[math] cations, and the complexes. In the ligands, the energy levels of the carbon [math] lone-pair orbitals suggest the trend L-H[math] L-Cl[math] L-CN[math] for the donor strength. The role of the M–NHC interaction in complexes was investigated by natural bond orbital (NBO) analysis. The results show that the NHC–M bond consists of the components originating from the L[math]M donation and the M[math]Carbene C back-donation and the metal[math]the ring of NHC back-donation. The transition-metal strongly affects the donation and back-donation. The interaction between the metal and the NHC ligand can be influenced by the central metal and the substituent on the ring of NHC.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2016-05-27T06:04:21Z
      DOI: 10.1142/S0219633616500371
       
 
 
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