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  Subjects -> CHEMISTRY (Total: 836 journals)
    - ANALYTICAL CHEMISTRY (47 journals)
    - CHEMISTRY (586 journals)
    - CRYSTALLOGRAPHY (22 journals)
    - ELECTROCHEMISTRY (26 journals)
    - INORGANIC CHEMISTRY (41 journals)
    - ORGANIC CHEMISTRY (46 journals)
    - PHYSICAL CHEMISTRY (68 journals)

CHEMISTRY (586 journals)            First | 1 2 3 4 5 6 | Last

Fitoterapia     Hybrid Journal   (Followers: 4)
Fluid Phase Equilibria     Hybrid Journal   (Followers: 4)
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: 20)
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: 4)
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: 4)
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: 12)
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
       
  • 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
       
  • Adsorption enthalpies of alkyl halides in a FAU acidic zeolite
           investigated by the ONIOM2 method
    • Authors: Demetrios K. Papayannis, Agnie M. Kosmas
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The adsorption of a series of alkyl halides, RX (X=Cl, Br, I) over acidic zeolite has been investigated by the ONIOM2 method. A 56T model cluster constructed from 55 Si atoms and one tetrahedral Al atom with one Brönsted acid site, has been used to represent the zeolite catalyst. Density functional theory (DFT) and specifically, the two layered schemes B3LYP/6-31+G(d,p)genECP:UFF and M06-2X/6-31+G(d,p)genECP:UFF have been employed, augmented with the addition of extra polarization functions for the proper treatment of the halogen atoms. Examination of selective structural changes and the computed adsorption enthalpies, ΔHad, of the van der Waals 1:1 adsorption complexes assumingly formed, shows a strong dependence both on the theoretical method and the alkyl radical structure. A modest influence of the halogen atom involved is also observed. The comparison of the performance of the two functionals underlines the higher capacity of the M06-2X functional to provide a more satisfactory description of the adsorption process and the contribution of the van der Waals dispersion forces.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-06-16T03:02:50Z
      DOI: 10.1142/S0219633615500340
       
  • A density functional theory study of the mechanisms of addition of
           transition metal oxides ReO3L(L = Cl-, O-, OCH3, CH3) to substituted
           ketenes
    • Authors: Issahaku Ahmed, Richard Tia, Evans Adei
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Ketenes are excellent precursors for catalytic asymmetric reactions, creating chiral centers mainly through addition across their C=C bonds. Density functional theory (DFT) calculations at the MO6/LACVP* and B3LYP/LACVP* levels of theory were employed in a systematic investigation of the peri-, chemo- and regio-selectivity of the addition of transition metal oxo complexes of the type ReO3L(L=Cl-, O-, OCH3, CH3) to substituted ketenes O=C=C(CH3)(X) [X=CH3, H, CN, Ph] with the aim of elucidating the effects of substituents on the mechanism of the reactions. The [2 + 2] addition pathway across the C=C or C=O (depending on the ligand) is the most preferred in the reactions of dimethyl ketene with all the metal complexes studied. The [2 + 2] pathway is also the most preferred in the reactions of ReO3Cl with all the substituted ketenes studied except when X=Cl. Thus of all the reactions studied, it is only the reaction of ReO3Cl with O=C=C(CH3)(Cl) that prefers the [3 + 2] addition pathway. Reactions of dimethyl ketene with ReO3L favors addition across C=O bonds of the ketene when L=O- and CH3 but favors addition across C=C bonds when L=OCH3 and Cl. In the reactions of ReO3Cl with substituted ketenes, addition across C=O bonds is favored only when X=H while addition across C=C bonds is favored when X=CH3, Cl, Ph, CN. The reactions of dimethyl ketene with ReO3L will most likely lead to the formation of an ester precursor in each case. A zwitterionic intermediate is formed in the reactions except in the reactions of [math]. The order in the activation energies of the reactions of dimethyl ketenes with the metal complexes ReO3L with respect to changing ligand L is O- < CH3O- < Cl- < CH3 while the order in reaction energies is CH3 < CH3O- < O- < Cl-. For the reactions of substituted ketenes with ReO3Cl, the order in activation barriers is CH3 < Ph < CN < Cl < H while the reaction energies follow the order Cl < CH3 < H < Ph < CN. In the reactions of dimethyl ketenes with ReO3L, the trend in the selectivity of the reactions with respect to ligand L is Cl- < CH3O- < CH3 < O- while the trend in selectivity is CH3 < CN < Cl < Ph in the reactions of ReO3Cl with substituted ketenes. It is seen that reactions involving a change in oxidation state of metal from the reactant to product have high activation barriers while reactions that do not involve a change in oxidation state have low activation barriers. For both [3 + 2] and [2 + 2] additions, low activation barriers are obtained when the substituent on the ketene is electron-donating while high activation barriers are obtained when the substituent is electron-withdrawing.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-06-16T03:02:49Z
      DOI: 10.1142/S0219633615500352
       
  • Toward understanding tautomeric switching in hydroxynaphthaldehydes:
           Characterization of electronic absorption spectra
    • Authors: Aeshah El-Amry, Shaaban A. Elroby, Oliver Kühn, Rifaat H. Hilal
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      Long-wavelength electronic absorption spectra of 4-hydroxy-1-naphthaldehyde, its dimer complexes, and 4-hydroxy-3-(piperidine-1-ylmethyl)-1-naphthaldehyde are investigated using time-dependent density functional theory with the TPSSh functional within a continuum solvation model. The results are correlated to recent experimental findings on solvent-, pH- and concentration-dependent absorption. It is confirmed that with decreasing wavelength the spectrum is dominated by the deprotonated (360 nm–400 nm), the dimer (340 nm–370 nm) and the monomer (< 280 nm) species. The potential use of hydroxynaphthaldehydes for the design of tautomeric switches is discussed.
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-06-05T11:25:32Z
      DOI: 10.1142/S0219633615500339
       
  • Geometry, vibrational frequency, and isomerization of neutral and cation
           Cu–CN complex
    • Authors: Boli Nie, Shihai Yan, Lixiang Sun
      Abstract: Journal of Theoretical and Computational Chemistry, Ahead of Print.
      The geometry structure, vibrational frequency, and the isomerization of neutral and cation copper cyanide systems (CuCN and CuCN+) were investigated by employing three DFT methods (B3LYP, B3P86 and B3PW91) and MP2 functional with 6-311+G* basis set. The cyanides CuCN(1Σ+) is the most stable one among the isomers of CuCN, and CuNC+(2Σ+) isocyanides is the global minimum on its potential energy surface (PES). The vibrational modes of these isomers were assigned. Two dissociation mechanisms were designed for each species. The complex (CuCN and CuCN+) tends to dissociate through neutral mechanism into CN cluster. The useful information is brought forward about the synthesis of material and biological macromolecule. The state–state isomerization pathways were established using the intrinsic reaction coordinate (IRC).
      Citation: Journal of Theoretical and Computational Chemistry
      PubDate: 2015-06-02T06:08:46Z
      DOI: 10.1142/S0219633615500327
       
  • 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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