• Theoretical studies on hydrogen bonding inπ-electron systems: A note on the structural features of diacetylene-hydrogen fluoride complexes

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    • Keywords


      Ab initio supermolecular SCF calculations; intermolecular interactions; diacetylene-hydrogen fluoride complexes; hydrogen bonding inπ-systems

    • Abstract


      Ab initio supermolecular SCF calculations at the STO-3G level are reported for the diacetylene-hydrogen fluoride complexes. The reverse σ-complex is predicted to have somewhat higher stability and H-bond strength than the π-complexes.

    • Author Affiliations


      Chitrani Medhi1 S P Bhattacharyya1

      1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta - 700 032, India
    • Dates

  • Journal of Chemical Sciences | News

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