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Spectral-polarization properties and quantum-chemical calculation of a porphyrin-chlorine heterodimer with a covalent ester bond

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Abstract

The porphyrin-chlorine heterodimer P-O-Chl, in which porphyrin and chlorine fragments are single esterbonded in a covalent manner, is investigated experimentally and theoretically. From absorption and polarized-fluorescence spectra of two stable P-O-Chl isomers it follows that the porphyrin and chlorine fragments preserve their individuality, and their weak interaction does not change the basic photophysical parameters of the chlorine fragment in a temperature interval of 77–293 K. Based on calculations by the method of molecular mechanics with standard parameterization of the force field and the CNDO/S method and comparison of their results with the data on polarized fluorescence, the structure of one of the two isomers is substantiated. From CNDO/S calculations, the authors estimated the energy of the states with charge transfer in the P-O-Chl system, whose lower levels are above the levels of local excited Q-states of the interacting porphyrin and chlorine fragments.

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Authors and Affiliations

  1. Institute of Molecular and Atomic Physics, National Academy of Sciences of Belarus, 70, F. Skorina Ave., 220072, Minsk

    V. A. Kuz’mitskii, V. I. Gael, V. N. Knyukshto & A. M. Shul’ga

  2. Moscow State Academy of Fine Chemical Engineering, Moscow, USSR

    E. G. Levinson & A. F. Mironov

Authors
  1. V. A. Kuz’mitskii
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  2. É. I. Zen’kevich
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  3. V. I. Gael
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  4. V. N. Knyukshto
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  5. A. M. Shul’ga
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  6. E. G. Levinson
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  7. A. F. Mironov
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 6, pp. 766–775, November–December, 1997.

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Kuz’mitskii, V.A., Zen’kevich, É.I., Gael, V.I. et al. Spectral-polarization properties and quantum-chemical calculation of a porphyrin-chlorine heterodimer with a covalent ester bond. J Appl Spectrosc 64, 778–788 (1997). https://doi.org/10.1007/BF02678860

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  • DOI: https://doi.org/10.1007/BF02678860

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