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  Subjects -> CHEMISTRY (Total: 837 journals)
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CHEMISTRY (586 journals)            First | 1 2 3 4 5 6 | Last

Fitoterapia     Hybrid Journal   (Followers: 4)
Fluid Phase Equilibria     Hybrid Journal   (Followers: 3)
Fluorescent Materials     Open Access  
Folia Histochemica et Cytobiologica     Open Access  
Folia Microbiologica     Hybrid Journal   (Followers: 1)
Food Digestion     Hybrid Journal   (Followers: 4)
Food Security     Hybrid Journal   (Followers: 7)
Food Structure     Hybrid Journal  
Foundations of Chemistry     Hybrid Journal   (Followers: 2)
Frontiers in Chemistry     Open Access   (Followers: 1)
Frontiers of Chemical Science and Engineering     Hybrid Journal   (Followers: 1)
Frontiers of Chemistry in China     Hybrid Journal   (Followers: 2)
Fullerenes, Nanotubes and Carbon Nanostructures     Hybrid Journal   (Followers: 4)
Fundamentals of Interface and Colloid Science     Full-text available via subscription   (Followers: 6)
Future Medicinal Chemistry     Full-text available via subscription   (Followers: 4)
Gels     Open Access  
Geochemical Transactions     Open Access   (Followers: 2)
GFF     Hybrid Journal  
Glycobiology Insights     Open Access   (Followers: 1)
Graphene     Open Access   (Followers: 8)
Graphene     Full-text available via subscription  
Green and Sustainable Chemistry     Open Access   (Followers: 4)
Green Chemistry Letters and Reviews     Open Access   (Followers: 4)
Green Processing and Synthesis     Hybrid Journal   (Followers: 1)
Handbook of Exploration and Environmental Geochemistry     Full-text available via subscription   (Followers: 1)
Handbook of Exploration Geochemistry     Full-text available via subscription  
Handbook of Surface Science     Full-text available via subscription   (Followers: 3)
Handbook of Vapor Pressure     Full-text available via subscription  
Helvetica Chimica Acta     Hybrid Journal   (Followers: 9)
Heritage Science     Open Access   (Followers: 4)
Heteroatom Chemistry     Hybrid Journal   (Followers: 2)
High Energy Chemistry     Hybrid Journal  
Hydrogels     Open Access  
Indian Chemical Engineer     Hybrid Journal   (Followers: 3)
Indian Journal of Chemical Technology (IJCT)     Open Access   (Followers: 11)
Indian Journal of Chemistry - Section B (IJC-B)     Open Access   (Followers: 5)
Indian Journal of Natural Products and Resources (IJNPR)     Open Access   (Followers: 3)
Industrial & Engineering Chemistry     Full-text available via subscription   (Followers: 9)
Industrial Chemistry Library     Full-text available via subscription   (Followers: 4)
Inorganic Chemistry     Full-text available via subscription   (Followers: 19)
Inorganic Chemistry Communications     Hybrid Journal   (Followers: 7)
Inorganic Materials     Hybrid Journal   (Followers: 2)
Inorganica Chimica Acta     Hybrid Journal   (Followers: 3)
Instrumentation Science & Technology     Hybrid Journal   (Followers: 3)
International Archives of Science and Technology     Open Access  
International Journal for Ion Mobility Spectrometry     Hybrid Journal   (Followers: 1)
International Journal of Adhesion and Adhesives     Hybrid Journal   (Followers: 14)
International Journal of Advanced Chemistry     Open Access  
International Journal of Analytical Mass Spectrometry and Chromatography     Open Access   (Followers: 3)
International Journal of Bioassays     Open Access   (Followers: 5)
International Journal of Biological and Chemical Sciences     Open Access   (Followers: 2)
International Journal of Biological Chemistry     Open Access   (Followers: 4)
International Journal of Biomedical Nanoscience and Nanotechnology     Hybrid Journal   (Followers: 6)
International Journal of Carbohydrate Chemistry     Open Access   (Followers: 7)
International Journal of Chemical and Analytical Science     Full-text available via subscription   (Followers: 4)
International Journal of Chemical and Life Sciences     Open Access   (Followers: 3)
International Journal of Chemical Kinetics     Hybrid Journal   (Followers: 5)
International Journal of Chemical Technology     Open Access   (Followers: 4)
International Journal of Chemistry     Open Access   (Followers: 7)
International Journal of Chemoinformatics and Chemical Engineering     Full-text available via subscription   (Followers: 2)
International Journal of Corrosion     Open Access   (Followers: 11)
International Journal of High Throughput Screening     Open Access   (Followers: 2)
International Journal of Materials and Chemistry     Open Access   (Followers: 5)
International Journal of Medicinal Chemistry     Open Access   (Followers: 7)
International Journal of Minerals, Metallurgy, and Materials     Hybrid Journal   (Followers: 9)
International Journal of Molecular Imaging     Open Access   (Followers: 1)
International Journal of Molecular Sciences     Open Access   (Followers: 1)
International Journal of Nano Dimension     Open Access   (Followers: 2)
International Journal of Nonferrous Metallurgy     Open Access   (Followers: 2)
International Journal of Photochemistry     Open Access   (Followers: 1)
International Journal of Photoenergy     Open Access   (Followers: 2)
International Journal of Physical Sciences     Open Access  
International Journal of Spray and Combustion Dynamics     Full-text available via subscription   (Followers: 6)
International Journal of Tryptophan Research     Open Access  
Iranian Polymer Journal     Hybrid Journal   (Followers: 4)
Israel Journal of Chemistry     Full-text available via subscription   (Followers: 2)
JBIC Journal of Biological Inorganic Chemistry     Hybrid Journal   (Followers: 3)
JCP : BioChemical Physics     Hybrid Journal   (Followers: 1)
JOT Journal für Oberflächentechnik     Hybrid Journal  
JOT-International Surface Technology     Hybrid Journal   (Followers: 2)
Journal of Chromatography & Separation Techniques     Open Access   (Followers: 10)
Journal of Thermodynamics & Catalysis     Open Access   (Followers: 3)
Journal of Adhesion     Hybrid Journal   (Followers: 7)
Journal of Adhesion Science and Technology     Hybrid Journal   (Followers: 7)
Journal of Advanced Oxidation Technologies     Full-text available via subscription   (Followers: 1)
Journal of Advances in Chemistry     Open Access   (Followers: 4)
Journal of Agricultural and Food Chemistry     Full-text available via subscription   (Followers: 18)
Journal of Agricultural Chemistry and Environment     Open Access  
Journal of Amino Acids     Open Access   (Followers: 3)
Journal of Analytical Sciences, Methods and Instrumentation     Open Access   (Followers: 1)
Journal of AOAC International     Full-text available via subscription   (Followers: 8)
Journal of Applied Chemistry     Open Access   (Followers: 2)
Journal of Applied Solution Chemistry and Modeling     Hybrid Journal  
Journal of Applied Spectroscopy     Hybrid Journal   (Followers: 8)
Journal of Argentine Chemical Society     Open Access  
Journal of Automated Methods and Management in Chemistry     Open Access  
Journal of Biomaterials and Nanobiotechnology     Open Access   (Followers: 6)
Journal of Carbohydrate Chemistry     Hybrid Journal   (Followers: 5)
Journal of Catalysis     Hybrid Journal   (Followers: 6)
Journal of Catalyst & Catalysis     Full-text available via subscription  

  First | 1 2 3 4 5 6 | Last

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  [120 journals]
  • The effect of anchoring groups on the electro-optical and charge injection
           in triphenylamine derivatives@Ti6O12
    • Authors: Ahmad Irfan, Shabbir Muhammad, Abdullah G. Al-Sehemi, M. S. Al-Assiri, Abul Kalam, Aijaz Rasool Chaudhry
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The triphenylamine (TPA), thiophene and pyrimidine are being used as efficient advanced functional semiconductor materials. In the present study, some new TPA donor–π–acceptor derivatives were designed where TPA moiety acts as donor, thiophene-pyrimidine π-bridge and acetic/cyanoacetic acid as acceptor. The ground-state geometries were optimized at B3LYP/6-31G** level of theory. The excitation energies and oscillator strengths were computed at TD-CAM-B3LYP/6-31G** (polarizable continuum model (PCM), in methanol) level of theory. The electronic, photophysical and charge transport properties were calculated wherever possible the computed values were compared with the available experimental as well as computational data. The electron injection (ΔGinject), relative electron injection $(\Delta G_{r}^{{\rm inject}}), electron coupling constants ( VRP ) and light harvesting efficiencies (LHE) have been calculated and compared with referenced compounds. The energies of the lowest unoccupied molecular orbitals (ELUMOs), diagonal bandgaps and energy level offsets were studied to shed light on the electron transport behavior. The effect of anchoring groups (acetic acid and cyanoacetic acid) was studied on the properties of interests in the dye and dye@Ti6O12. It was observed that after interaction of dye with the TiO2 cluster intra-molecular charge transport enhanced from HOMO of the dye to LUMO of the semiconductor cluster. The cyanoacetic acid anchoring group leads the superior LHE, ΔGinject and VRP which might improve the solar cell performance.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: Tue, 28 Apr 2015 03:41:35 GMT
      DOI: 10.1142/S0219633615500273
       
  • Calculation of free energy changes due to mutations from alchemical free
           energy simulations
    • Authors: M. Harunur Rashid, Germano Heinzelmann, Serdar Kuyucak
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      How a mutation affects the binding free energy of a ligand is a fundamental problem in molecular biology/biochemistry with many applications in pharmacology and biotechnology, e.g. design of drugs and enzymes. Free energy change due to a mutation can be determined most accurately by performing alchemical free energy calculations in molecular dynamics (MD) simulations. Here we discuss the necessary conditions for success of free energy calculations using toxin peptides that bind to ion channels as examples. We show that preservation of the binding mode is an essential requirement but this condition is not always satisfied, especially when the mutation involves a charged residue. Otherwise problems with accuracy of results encountered in mutation of charged residues can be overcome by performing the mutation on the ligand in the binding site and bulk simultaneously and in the same system. The proposed method will be useful in improving the affinity and selectivity profiles of drug leads and enzymes via computational design and protein engineering.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: Fri, 17 Apr 2015 02:57:46 GMT
      DOI: 10.1142/S0219633615500236
       
  • Theoretical calculations of stability, mechanical and thermodynamic
           properties of IVA group Willemite-II nitrides
    • Authors: Ying-Chun Ding, Min Chen, Wen-Juan Wu
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The structural stability and mechanical and thermodynamic properties of WII-A3N4 (A=C, Si, Ge and Sn) are calculated by first-principles calculations based on the density functional theory. The calculated lattice parameters and elastic constants of WII-A3N4 (A=C, Si, Ge and Sn) are in good agreement with the experimental data and previously calculated values. WII-A3N4 (A=C, Si, Ge and Sn) compounds are also found to be thermodynamically and mechanically stable. The results suggest that hardness of WII-C3N4 is the hardest of these C3N4 polymorphs. The hardness of WII-Sn3N4 is the smallest among WII-A3N4 (A=C, Si, Ge and Sn). Furthermore, the mechanical anisotropy, Debye temperature, the minimum thermal conductivity and thermodynamic properties of WII-A3N4 (A=C, Si, Ge and Sn) compounds can be investigated.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: Fri, 17 Apr 2015 02:57:45 GMT
      DOI: 10.1142/S0219633615500248
       
  • A chromium carbene (OC)5Cr=C(OEt)(–C≡C–Ph): Quantum
           mechanical study of molecular structure, HOMO–LUMO analysis, IR
           spectroscopy, natural bond orbital analysis
    • Authors: Reza Ghiasi
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In this work, the structural, electronic properties, 13C and 1H NMR parameters and first hyperpolarizability of a chromium carbene (OC)5Cr=C(OEt)(–C≡C–Ph) complex were theoretically computed in gas phase and different solvents. Also, the solvent effect on structural parameters, frontier orbital energies, –C≡C– and C≡O stretching frequencies of complex has been carried out based on polarizable continuum model (PCM). The results indicate that the polarity of solvents has played a significant role on the structures and properties of complex. 1H and 13C NMR chemical shifts were calculated by using the gauge-independent atomic orbital (GIAO) method. In analyzing the structural characteristics of this structure, Cr–CO and Cr–Ccarbene bonds were identified and characterized in detail by topological parameters such as electron density ρ(r) and Laplacian of electron density ∇2ρ(r) from Bader's atom in molecules theory.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: Wed, 08 Apr 2015 01:45:48 GMT
      DOI: 10.1142/S0219633615500224
       
  • AIM and NBO analyses on the interaction between SWCNT and cyclophosphamide
           as an anticancer drug: A density functional theory study
    • Authors: Zahra Felegari, Majid Monajjemi
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In this work, the molecular structures of single-walled carbon nanotube (SWCNT), cyclophosphamide and cyclophosphamide–SWCNT complex were optimized B3LYP/6-31G* level of theory. The nanotube used in this study was a (5,5) SWCNT including 150 C atoms. The NBO analysis showed that the transfer electron can be occurred from the lone pair of oxygen (donor atom) in the cyclophosphamide to the σ* or π* orbitals of the carbon atoms (acceptor atoms) in the SWCNT. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and energy gap (HOMO–LUMO) were calculated for the studied structures and the results indicated the stability of the complex. In addition, the calculated chemical shift isotropy (σ) and the chemical shift anisotropy (Δσ) confirmed the interaction between cyclophosphamide and SWCNT. Also, the results of the atoms in molecule (AIM) theory indicated that the H145–O164 bond is a partial covalent bond.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: Mon, 06 Apr 2015 07:59:39 GMT
      DOI: 10.1142/S0219633615500212
       
  • First principle simulation on oxidation mechanism of diethyl ether by
           nitrogen dioxide
    • Authors: Yuan Yuan, Wei Hu, Xuhui Chi, Cuihua Li, Dayong Gui, Mingliang Wang, Jianhong Liu, Xingang Ma, Aimin Pang
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The oxidation mechanism of diethyl ethers by NO2 was carried out using density functional theory (DFT) at the B3LYP/6-31+G (d, p) level. The oxidation process of ether follows four steps. First, the diethyl ether reacts with NO2 to produce HNO2 and diethyl ether radical with an energy barrier of 20.62 kcal ⋅ mol-1. Then, the diethyl ether radical formed in the first step directly combines with NO2 to form CH3CH(ONO)OCH2CH3. In the third step, the CH3CH(ONO)OCH2CH3 was further decomposed into the CH3CH2ONO and CH3CHO with a moderately high energy barrier of 32.87 kcal ⋅ mol-1. Finally, the CH3CH2ONO continues to react with NO2 to yield CH3CHO, HNO2 and NO with an energy barrier of 28.13 kcal ⋅ mol-1. The calculated oxidation mechanism agrees well with Nishiguchi and Okamoto's experiment and proposal.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: Mon, 06 Apr 2015 07:59:38 GMT
      DOI: 10.1142/S0219633615500200
       
  • Multistep reactions of water with small Pdn clusters: A first principles
           study
    • Authors: Yanhua Liang, Li Ma, Jianguang Wang, Guanghou Wang
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Multistep dissociative chemisorption reactions of water with Pd4 and Pd7 clusters were studied using density functional theory. The adsorption energies and referred adsorption sites from water molecule (H2O) to partially dissociative (H2+O and OH+H), then to fully dissociative (O+H+H) configurations are carefully determined. It is found that the adsorption energies of three dissociative reactions are 5–6 times larger than that of water molecule. Atop sites of Pd4 and Pd7 clusters are found to be the most stable sites for the adsorbed H2O molecule. For the coadsorption cases of partially and fully dissociated products, H2 and OH molecules preferably tend to bind at the low coordination (atop or bridge) sites, and O and H atoms prefer to adsorb on the high coordination (hollow) sites. It is also found that the most favorable adsorption sites for the molecular adsorbates (H2O, H2 and OH) are adjacent to the Pd atoms with the largest site-specific polarizabilities. Therefore, site-specific polarizability is a good predictor of the favorable adsorption sites for the weakly bound molecules. The different directions of charge transfer between the Pd clusters and the adsorbate(s) is observed. Furthermore, the processes of the adsorption, dissociation, and the dissociative products diffusion of H2O are analyzed.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: Thu, 19 Mar 2015 07:12:51 GMT
      DOI: 10.1142/S0219633615500170
       
  • Investigation on the photodriven catalytic coupling reaction mechanism of
           p-aminothiophenol on the silver cluster
    • Authors: Lai-Cai Li, Wei Wang, Dan Peng, Rui Pan, An-Min Tian
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The catalytic coupling reaction mechanism for the transformation from p-aminothiophenol (PATP) to 4,4′-dimercaptoazobenzene (4,4′-DMAB) on silver cluster was studied by the density functional theory. All the reactants, intermediates, transition states and products were optimized with B3LYP method at 6-311+G (d, p) basis set (the LanL2DZ basis set was used for Ag atom). Transition states and intermediates have been confirmed by the corresponding vibration analysis and intrinsic reactions coordinate (IRC). In addition, nature bond orbital (NBO) and atoms in molecules (AIM) theories have been used to analyze orbital interactions and bond natures. Consistent with the conclusions reported in the literature, the core of obtaining the production of azobenzene according to the coupling reaction of PATP absorbed on Ag5 clusters is the elimination of two H atoms. Meanwhile, we find that the effect of illumination in that reaction matters a lot. We also found in PATP molecular that the synergistic catalytic effect of S end absorbed on the catalyzer draws dramatically evident under no illumination conditions, while it draws less obvious under light. According to the paper's conclusion, PATP absorbed on the surface of Ag5 tends to generate azobenzene easily.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: Thu, 19 Mar 2015 07:12:50 GMT
      DOI: 10.1142/S0219633615500194
       
  • Benzimidazole derivatives as anticancer drugs: A theoretical investigation
    • Authors: Davood Farmanzadeh, Meysam Najafi
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In this study the anticancer properties of a series of benzimidazole drugs 1–9 and their interactions with DNA base pairs were investigated. The obtained theoretical results for anticancer activity of synthesized drugs 1–5 were compared to corresponding published experimental results. Based on theoretical and published experimental anticancer scales, drugs 2 and 4 have higher anticancer activity among drugs 1–5. Obtained results reveal that interactions of studied drugs with DNA base pairs are energetically favorable and solvent and electric field (EF) increase the binding energies in comparison to gas phase. The binding energies of drugs 2, 5 and 4 with DNA base pairs are more negative than corresponding values for drug 1. We propose the novel drugs 6–9 to synthesize with higher anticancer activity. Results show that binding energies of novel drugs 6–9 were more negative than drugs 1–5. Finally, results show that chemical potential, electrophilicity and global hardness can be considered as admissible theoretical anticancer indexes for studied benzimidazole drugs 1–9.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: Thu, 19 Mar 2015 07:12:49 GMT
      DOI: 10.1142/S0219633615500182
       
  • Toward understanding tautomeric switching in 4-hydroxynaphthaldehyde and
           its dimers: A DFT and quantum topology study
    • Authors: Aeshah El-Amri, Shaaban A. Elroby, Oliver Kühn, Rifaat H. Hilal
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The electronic structures and stabilities of all benzenoid (enol) and quinonoid (keto) forms of 4-hydroxynaphthaldehyde (ALD-14) have been investigated using density functional theory (DFT) with a range of functionals and basis sets. The anti-enol form represents the global minimum energy structure. Low rotation barriers of both the hydroxyl and the aldehyde groups characterize this form. Fourier analysis of the potential energy function for rotation indicate that the conformational preference of ALD-14 is determined by both the dipole–dipole repulsion and bond moments interactions. Further, three different ALD-14 dimer complexes are investigated, i.e. head-to-tail (HT), head-to-head (HH), and stacked (S) forms. The analysis of natural bond order, quantum topology features of the Laplacian of the electron density, binding energies and structural parameters of these dimers point to comparable stabilities of the HT and S-dimers, with a preference for a stacking contact. The origin of its stability can be traced to π-conjugative, H-bonding and dispersion interactions.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: Thu, 19 Mar 2015 07:12:49 GMT
      DOI: 10.1142/S0219633615500169
       
  • Conformational, vibrational and electronic properties of CH3(CH2)3CX2NH2(X
           = H, F, Cl or Br): Halogen and solvent effects
    • Authors: Cemal Parlak, Münevver Gökce, Mahir Tursun, Lydia Rhyman, Ponnadurai Ramasami
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The effects of varying halogen and solvent, in terms of vibrational and electronic properties, on the different conformers of 1-pentanamine [CH3(CH2)4NH2] and 1,1-dihalogeno-pentan-1-amines [CH3(CH2)3CX2NH2; X = F, Cl or Br] were investigated by employing the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The B3LYP functional was used with the 6-31++G(d,p) basis set. Computations were focused on the 10 conformational isomers of the compounds in the gas phase and both in non-polar (benzene) and polar (methanol) solvents. The present work explores the effects of the halogen and the medium on the conformational preference, and geometrical parameter, dipole moment, NH2 vibrational frequency, UV spectrum, highest occupied and lowest unoccupied molecular orbitals (HOMO–LUMO) orbital and DOS diagram of the conformers. The atypical characteristics of fluorine and bromine affecting the electrical bandgap, chemical hardness, electronegativity, PDOS or OPDOS plots and the absorption band are observed correspondingly. The findings of this work can be useful to those systems involving changes in the conformations analogous to the compounds studied.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-05-11T01:25:26Z
      DOI: 10.1142/S0219633615500315
       
  • DFT/TD-DFT study of the structural and spectral properties of two forms of
           Rhodamine B
    • Authors: Wenwei Zhao, Baohui Li, Shuyong Xu, Qiang Zhao
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The absorption wavelengths of the two forms of Rhodamine B, cation and zwitterion, were investigated by Time-Dependent Density Functional Theory (TD-DFT) in combination with polarizable continuum model. The redshift in absorption spectrum of cation relative to zwitterion is attributed to strong inductive effect of carboxyphenyl group and weak electrostatic repulsion between xanthene ring and carboxyphenyl group. The absorption wavelengths of cation and zwitterion decrease linearly with increase of solvent polarity in normal alcohols since in high polar solvents electrostatic repulsion between xanthene ring and carboxyphenyl group increases and affects xanthene π conjugation system. The absorption wavelengths in water and formamide show a deviation from linear relationship because large dielectric constant hinders electrostatic repulsion between carboxyphenyl group and xanthene π system. The hydrogen bonds affect absorption wavelengths because hydrogen bonds could affect conjugation between amino N atoms and xanthene π system or electrostatic repulsion between carboxyphenyl group and xanthene ring. These results indicate electrostatic repulsion between carboxyphenyl group and xanthene ring plays a big role in determining absorption spectrum of Rhodamine B.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-05-06T06:57:33Z
      DOI: 10.1142/S0219633615500303
       
  • Quantum chemical investigation of spectroscopic studies and hydrogen
           bonding interactions between water and methoxybenzeylidene-based humidity
           sensor
    • Authors: Shabbir Muhammad, Ahmad Irfan, Abdullah G. Al-Sehemi, M. S. Al-Assiri, Abul Kalam, Aijaz R. Chaudhry
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      A quantum chemical investigation has been performed to spotlight the structure–property relationship among methoxybenzeylidene-based humidity sensor and water molecules. The chemical interactions among (E)-2-(4-(2-(3,4-dimethoxybenzeylidene)hydrazinyl)phenyl) ethane-1,1,2-tricarbonitrile (DMBHPET) sensor and water molecules have been studied using density functional theory (DFT) methods. The molecular structural parameters, binding energies and Infrared (IR) spectroscopic analyses have been performed to assess the nature of intermolecular interactions. Three different positions have been identified for possible attachments of H2O molecules through hydrogen bonding interactions. These positions include NH (complex 1a), p-OCH3 (complex 1b) and N=N (complex 1c) group in sensor molecule (1) for the chemical adsorption of water molecules. While, the complex 1abc includes all three sites with simultaneously three H2O molecules attached to it through hydrogen bonding. The binding energies calculated for complex 1a(NH…H2O), complex 1b(CH3O…H2O), complex 1c(N=N…H2O) and complex 1abc are -30.97, -18.41, -13.80 and -65.36 kcal/mol, respectively. The counterpoise (CP) scheme has been used to correct the basis set superposition error (BSSE) in calculation of binding energies of sensor and H2O complexes. The higher binding energy of -65.36 kcal/mol for complex 1abc represents that the present methoxybenzeylidene-based sensor has significant potential through hydrogen bonding formation for sensing humidity as indicated in our previous experimental investigation. The evidence of hydrogen bonding interactions between sensor 1 and H2O molecules has been traced through structural parameters, red shift in IR spectra as well as molecular electrostatic maps. Thus the present investigation highlights the first computational framework for a molecular level structure-binding activity of a methoxybenzeylidene-based sensor and water molecules.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-05-04T03:53:05Z
      DOI: 10.1142/S0219633615500297
       
  • The effect of phonon modes and electron–hole pair couplings on
           molecule–surface scattering processes
    • Authors: Souvik Mandal, Tapas Sahoo, Sandip Ghosh, Satrajit Adhikari
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The effect of phonon modes and electron–hole pair (elhp) couplings at different surface temperature on D2(v=0, 1; j=0)–Cu(111) collision has been explored by assuming weakly correlated interactions between molecular Degrees of Freedoms (DOFs) with surface modes and elhp excitations through a Hartree product type wavefunction, where the initial state distributions for the phonon modes and the elhp couplings are incorporated by using Bose–Einstein and Fermi–Dirac probability factors, respectively. We carry out four (4D⊗2D)- and six (6D)- dimensional quantum dynamics on such an effective Hamiltonian, and depict the calculated sticking/transition probabilities and energy transfer from molecule to the surface. The phonon modes slightly affect the sticking probability by broadening the profile, but the transition probability are substantially changed with respect to the rigid surface. On the contrary, the inclusion of elhp coupling along with phonon modes does not change the results much compared to the only phonon case.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-04-28T03:41:35Z
      DOI: 10.1142/S0219633615500285
       
  • Improving the adsorption of sulfur trioxide on TiO2 anatase nanoparticles
           by N-doping: A DFT study
    • Authors: Amirali Abbasi, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The adsorptions of sulfur trioxide molecule on undoped and N-doped TiO2 anatase nanoparticles were investigated by density functional theory (DFT) calculations. N-doped nanoparticles were constructed by substitution of oxygen atoms of TiO2 by nitrogen atoms. The results showed that the adsorption energies of SO3 on the different nanoparticles following the order N-doped (N site)>N-doped (OD site)>Undoped (OD site). We provide the electronic structure of the nanoparticles, as well as complex systems containing the sulfur trioxide molecule and discuss the key issues that influence the adsorption process. The structural properties including the bond lengths, bond angles and adsorption energies and the electronic properties including the projected density of states (PDOSs) and molecular orbitals (MOs) have been mainly analyzed in detail. The obtained results indicate that the interaction between SO3 molecule and N-doped TiO2 nanoparticle is stronger than that between SO3 and undoped nanoparticle, which suggests that N-doping helps to strengthen the interaction of SO3 with TiO2 anatase nanoparticles. It is shown that although SO3 molecule has no significant interaction with undoped nanoparticle, it tends to be strongly adsorbed to N-doped anatase nanoparticles with considerable adsorption energies, being as an effective property to be utilized in gas sensing applications. We also note at this point that the titanium atom and the doped nitrogen atom sites are more active than the dangling oxygen site, which reveals that the titanium and doped nitrogen sites provide more stable adsorption geometries.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-04-27T02:33:59Z
      DOI: 10.1142/S021963361550025X
       
  • Theoretical study of FeB35+nN36-n(n = 0, 1) nanocages: Chemical reactivity
           descriptors
    • Authors: Davood Farmanzadeh, Hamid Rezainejad
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      In this study, by the density functional theory (DFT) method-based reactivity descriptors, the electronic properties and chemical reactivity of Fe substituted nanocage, FeB35+nN36-n(n = 0, 1), were investigated in gaseous and aqueous phases. The calculated binding energies of Fe atoms revealed that the substituting Fe atom in some locations of nanocage make the system more stable. The calculated global descriptors showed that the substituted Fe remarkably increases the chemical reactivity of B36N36. Also, local descriptors showed that the high reactivity of substituted nanocages is mainly related to Fe atom and these chemical species are more talented for nucleophilic attacks. The results of this work may be useful to investigate the effects of substituted metals in chemical reactivity of BN nanostructures.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-04-27T02:33:59Z
      DOI: 10.1142/S0219633615500261
       
 
 
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