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Determination of spectral characteristics of derivatives of chlorines and bacteriochlorins using quantum-chemical methods

  • Structure of Chemical Compounds, Spectroscopy
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Abstract

The method and results of calculations of molecular, thermodynamic, and spectral parameters for a number of derivatives of chlorine and bacteriochlorin with additional cycles are described. The calculations were performed using the PM3 and ZINDO/S semiempirical method implemented in the HyperChem 6.0 package with consideration given to the conformational flexibility of the molecules under study.

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Authors and Affiliations

  1. Lomonosov State Academy of Fine Chemical Technology, pr. Vernadskogo 86, Moscow, 117571, Russia

    A. A. Mezentseva, E. V. Burlyaeva & A. F. Mironov

Authors
  1. A. A. Mezentseva
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  2. E. V. Burlyaeva
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  3. A. F. Mironov
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Correspondence to A. A. Mezentseva.

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Original Russian Text © A.A. Mezentseva, E.V. Burlyaeva, A.F. Mironov, 2008, published in Khimicheskaya Fizika, 2008, Vol. 27, No. 7, pp. 33–38.

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Mezentseva, A.A., Burlyaeva, E.V. & Mironov, A.F. Determination of spectral characteristics of derivatives of chlorines and bacteriochlorins using quantum-chemical methods. Russ. J. Phys. Chem. B 2, 525–530 (2008). https://doi.org/10.1134/S1990793108040039

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  • DOI: https://doi.org/10.1134/S1990793108040039

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