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SCF perturbation calculations on metalloporphyrins |
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| Authors: | K. K. Bhattacharjee J. Subramanian D. P. Santry J. -H. Fuhrhop |
| Affiliation: | (1) Department of Chemistry, North-Eastern Hill University, 793 003 Shillong, India;(2) Department of Chemistry, McMaster University, L8S 4M1 Hamilton, Ontario, Canada;(3) Institut für Organische Chemie FB21 WE02, Freie Universit?t Berlin, 3 Takustrasse, 1000 Berlin 33, Federal Republic of Germany |
| 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. |
| Keywords: | SCF perturbation calculations metalloporphyrins CNDO perturbation calculations |
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