Articles written in Journal of Chemical Sciences

    • Ab initio study on the paths of oxygen abstraction of hydrogen trioxide (HO3) molecule in the HO3 + SO2 reaction

      R Bagherzadeh Sattar Ebrahimi Moein Goodarzi

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      The reaction paths of hydrogen trioxide (HO3) with sulphur dioxide (SO2) have been investigated on the doublet potential energy surface, theoretically. All species of the title reaction have been optimized at the PMP2(FC)/cc-pVDZ computational level. Energetic data have been obtained at the CCSD(T)//PMP2 level employing the cc-pVDZ basis set. No stable collision complexes have been found between the SO2 and HO3 molecules. Therefore, the SO2 + HO3 reaction starts without initial associations. The four possible paths, P1 through P4, have been obtained for the formation of SO3 (D$_{3h}$) + HOO$^{\bullet}$ product. Our results show that these four paths include relatively high energy barriers to produce the final product of the SO3 (D$_{3h}$) + HOO$^{\bullet}$. Therefore, the SO2 + HO$_3\to$SO3(D$_{3h}$) + HOO$^{\bullet}$ reaction is difficult to perform under atmospheric conditions. This means that the importance of SO2 + HO$_3 \to$ SO3 (D$_{3h}$) + HOO$^{\bullet}$ reaction increases with increasing temperature and, this reaction plays an important role in the SO3(D$_{3h}$) production as the main molecule of the formation of acid rain at high temperatures.

    • Ab initio study of 1:1 complexes of nitrogen trifluoride with nitrous oxide and carbon dioxide in vacuo

      Abdolvahab Seif R Bagherzadeh Moein Goodarzi Khaled Azizi

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      Quantum chemical calculations are carried out in order to investigate the heterodimers of NF3 with isoelectronic and isostructure species of N2O and CO2 in gas phase within the MP2 (Møller-Plesset perturbation) and CCSD(T) levels. Three and four minima are located on the potential energy surfaces of NF3-CO2 and NF3-N2O systems at the MP2/aug-cc-PVDZ level, respectively. Single-point energy calculations at the MP2/aug-cc-PVTZ and CCSD(T)/aug-cc-PVDZ levels confirm results obtained at the MP2/aug-cc-PVDZ level show that atmospheric roles of NF3-N2O and NF3-CO2 systems are similar. The atom in molecules theory was applied to analyse the nature of intermolecular interactions. Also, natural bond orbital (NBO) analysis has been used in order to obtain charge transfer quota among heterodimers.

    • Insight into 1:1 complexes of H2O with NF3 and CF2Cl2: a quantum chemical approach


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      The competition of hydrogen, halogen and pnicogen bonding to the stability of the atmospheric complexes is interesting, especially where the molecules by the most abundant greenhouse effect in the atmosphere are subject of interest. In the present work, we have computationally studied the addition of H2O to the NF3 and C2FCl2 molecules to reveal the electronic and structural features of the NF3-H2O and CF2Cl2-H2O complexes through DFT, MP2 and CCSD (T) methods. The interaction energies, geometry and electronic properties including charge transfer, energy gap, NEDA and AIM analyses of all the complexes werecalculated to discuss the nature and strength of intermolecular interactions. The results indicate that the role of halogen bonding is more obvious than that of hydrogen and pnicogen bonding, and compared with the NF3,CF2Cl2 is more effectively stabilized by the H2O molecules

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