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      https://www.ias.ac.in/article/fulltext/jcsc/131/01/0003

    • Keywords

       

      Si12H12; hexasilabenzene dimer; ab initio calculations; stabilization by silicon substitution.

    • Abstract

       

      The stabilizing effect of silicon substitution on sixteen different isomers of dibenzene (C12H12) has been investigated using second-order Møller-Plesset perturbation (MP2) theory and the cc-pVDZ basis set. While the most stable isomers of Si12H12 have only Si–Si bonds, some of the stable isomers have isolated Si=Si bonds and may be amenable to experimental observation. Vibrational frequencies were calculated for the optimized geometries at the Hartree-Fock level of theory to ensure that they corresponded to true minima on the potential energy landscape. Natural bonding orbital analysis confirms the existence of isolated Si= Si double bonds in some of the isomers. Dipole moment values were determined to check for the presence of centre of symmetry in certain geometries.

    • Author Affiliations

       

      ARGHADIP KONER1 NARAYANASAMI SATHYAMURTHY2

      1. Indian Institute of Science Education and Research Mohali, Sector 81, SAS Nagar, Manauli, Punjab 140 306, India
      2. Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru, Karnataka 560 064, India
    • Dates

       
  • Journal of Chemical Sciences | News

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