LCAO MO SCFπ-electron calculations on the magnetic circular dichroism of porphin, protoporphyrin, and porphyrin a
✍ Scribed by A. Kaito; T. Nozawa; T. Yamamoto; M. Hatano; Y. Orii
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 606 KB
- Volume
- 52
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The transition energies, the oscillator strengths, and the ,4/L) values of porphin, protoporphyrin, and porphyrin a were calculated within the framework of the Wiser-I'arr-Popfc approximation. The calculated values are in reasonable agreement wzth the experimental data obtained from the ab$orption and magnetic circular dichroism spectra of metal porphin, low-spin ferrous protoheme, and low-spin ferrous hemc a. The rna~netic circular dtchroism of the Q and Soret band% in the heme a and the protoheme was analysed in term5 of an "appYent" A term which origmatcs from the magnet:c mixing between the component\ of the nearly degenerate excited state.