• 1,3(n-π*) excited states of benzaldehyde

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      https://www.ias.ac.in/article/fulltext/pram/025/01/0043-0048

    • Keywords

       

      n-π* transitions; p-directing effect; excited state geometry; benzaldehyde

    • Abstract

       

      Geometries of the first triplet and first singletn-π* excited states of benzaldehyde have been optimized using thesindo 1 molecular orbital wave-function (with CI) and the Newton-Raphson method. The triplet excited state geometry of the molecule is found to be appreciably non-planar whereas that of the singlet excited state is planar. A crossing of molecular orbitals occurs in going from the ground state equilibrium geometry to the triplet and singletn-π* excited state equilibrium geometries. Existence of the para-directing effect of the singletn-π* transition for electronic charges found in an earlier work is confirmed by the present work. The tripletn-π* excitation rearranges electronic charges mainly on the CHO group. It is found that the dipole moment of the molecule would appreciably increase following the singletn-π* excitation whereas the same would appreciably decrease following the tripletn-π* excitation.

    • Author Affiliations

       

      R D Tewari1 P C Mishra1

      1. Department of Physics, Banaras Hindu University, Varanasi - 221 005, India
    • Dates

       
  • Pramana – Journal of Physics | News

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