• DFT Study of the effects of counter ions on bonding, molecular and spectral properties of pentaflourophenyl xenonium diflouride cation

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      https://www.ias.ac.in/article/fulltext/jcsc/127/09/1675-1685

    • Keywords

       

      Organoxenon; DFT; counter ion; xenonium difluoride; bonding.

    • Abstract

       

      The structures and properties of pentaflourophenyl xenonium diflouride cation (PFF) have been studied in their salts with 12 different counter ions using DFT calculations. The results demonstrated the huge effect of counter ion on all properties. The hybridization values, obtained from the NBO calculations, showed that xenon mostly used pure p orbital in their bonds, especially in Xe-F bond. Calculated binding energies (𝛥Hb) and (𝛥Gb) indicated that the best anions for PFF are OH-, F-, BH-4 and OAc-. Moreover, the variations of HOMO and LUMO energies and the reactivity parameters have been investigated for all structures. The results of QTAIM calculations confirmed the covalent nature of Xe-C bond and the electrostatic nature of other xenon bonds. Finally, IR frequencies, NMR chemical shifts and NMR coupling constants were calculated to examine the effect of counter ion on the spectral properties of studied structures.

    • Author Affiliations

       

      Hossein Tavakol1 Neda Khedri1

      1. Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111, Iran
    • Dates

       
  • Journal of Chemical Sciences | News

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