• Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/132/0052

    • Keywords

       

      H2O; NF3; CF2Cl2; NEDA; AIM; CCSD(T).

    • Abstract

       

      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

    • Author Affiliations

       

      NAZILA ABDI1 ABDOL VAHAB SEIF1 2 KHALED AZIZI1 MOEIN GOODARZI3 ALIMORAD RASHIDI2

      1. Department of Chemistry, University of Kurdistan, Sanandaj, Iran
      2. Nanotechnology Research Center, Research Institute of Petroleum Industry, Tehran, Iran
      3. Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, Iran
    • Dates

       
  • Journal of Chemical Sciences | News

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2021-2022 Indian Academy of Sciences, Bengaluru.