Abstract
Quantum-chemical calculations of the excited electronic states of a porphyrin dication have been performed by the CNDO/S method for different angles determining the saddle-like and ruffled distortions of the porphyrin macroring. It is shown that saddle-like distortions arising as a result of a tilt of the pyrrole rings have a significant influence on the energies of the molecular orbitals and energies of the excited electronic states of porphyrin molecules, especially on the oscillator strength of the G→Q transition. The results of the calculations performed are in good agreement with the experimental spectra of porphyrin dications.
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Reported at the VIIIth International Conference on Spectroscopy of Porphyrins and Their Analogs, Minsk, September 22–26, 1998.
Institute of Molecular and Atomic Physics, National Academy of Sciences of Belarus, 70, F. Skorina Ave., Minsk, 220072, Belarus. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 66, No. 4, pp. 559–562, July–August, 1999.
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Gael', V.I., Kuz'mitskii, V.A. & Solov'ev, K.N. Influence of nonplanar distortions of the tetrapyrrole macroring on the electronic states of porphyrin dications. J Appl Spectrosc 66, 627–631 (1999). https://doi.org/10.1007/BF02675399
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DOI: https://doi.org/10.1007/BF02675399