Abstract
On the basis of quantum-chemical calculations of the properties of excited states and comparison with the experimental data, we show that at room temperature unliganded dimers of Zn-porphyrins and Zn-chlorins, bonded through a CH2−CH2-group, are in a conformation close to an eclipsed one, while their dipyridine complexes are in an unchanged conformation. For triad and pentad complexes, formed as a result of extraliganding of dimers of Zn-porphyrins with di- and tetrapyridyl-substituted free bases of porphyrins, the calculations predict the presence of states with transfer of a charge from dimers onto a free porphyrin base that are manifested in the region between the Q- and B-transitions in electron absorption spectra.
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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. 535–537, July–August, 1999.
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Filatov, I.V., Avilov, I.V., Zen'kevich, É.I. et al. Molecular complexes based on tetrapyrrole compounds. Quantum-chemical investigation of the properties of excited states and conformational dynamics. J Appl Spectrosc 66, 593–596 (1999). https://doi.org/10.1007/BF02675392
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DOI: https://doi.org/10.1007/BF02675392