• Substituent effect on ionisation potential in a series of related molecules: A theoretical study in a molecular orbital framework

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/090/05/0407-0415

    • Keywords

       

      Perfluro effect; substituent effects; ionisation potential; molecular orbital framework; thioformaldehyde; halogen atoms

    • Abstract

       

      The effect of replacing the hydrogen atoms in thioformaldehyde by halogen atoms (F, Cl) on the ionisation potential of the non-bonding electron is analysed by using the Hellman-Feynman theorem, regarding the nuclear charge of the substituent as a parameter in the many-electron Hamiltonian. The trends predicted by our theory nicely agree with the relevant ionisation potentials computed either by applying Koopmans’ theorem or by the ΔESCF method. For the carbonyls, avaible experimental data indicate the reliability of our prediction.

    • Author Affiliations

       

      Md Azizul Haque1 S P Bhattacharyya1 Manas Banerjee2

      1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta - 700 032, India
      2. Department of Chemistry, University of Burdwan, Burdwan - 713 104, India
    • Dates

       
  • Journal of Chemical Sciences | News

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