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    • Keywords


      SCF perturbation calculations; metalloporphyrins; CNDO perturbation calculations

    • Abstract


      The influence of metal ion on the oxidation and ionisation potentials of metalloporphyrins is investigated by the simple electrostatic model using SCF perturbation theory. The zero order wavefunctions are obtained from PPP and CNDO/2 methods. The wide variations in redox potentials with metal and the relative insensitivity of the optical transitions with metal are very well accounted for by the perturbation approach.

    • Author Affiliations


      K K Bhattacharjee1 J Subramanian1 D P Santry1 2 J -H Fuhrhop1 3

      1. Department of Chemistry, North-Eastern Hill University, Shillong - 793 003, India
      2. Department of Chemistry, McMaster University, Hamilton, Ontario - L8S 4M1, Canada
      3. Institut für Organische Chemie FB21 WE02, Freie Universität Berlin, 3 Takustrasse, Berlin 33 - 1000, Federal Republic of Germany
    • Dates

  • Journal of Chemical Sciences | News

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