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Spectroscopy and electronic structure of coumarins with fixed amine and 3-substitution derivatives of coumarin 1

  • Optics and Spectroscopy
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Abstract

The method of partial neglect of differential overlap has been used with spectrometric parametrization to calculate the electronic structure and absorption spectra of Kl and its 3-substitution derivatives as well as aminocoumarins with fixed diethylamine. The effect of CN and CF3 groups as well steric substituents (phenyl and pyridyl rings) on the spectral properties of the compounds have been studied. The calculated absorption spectra are given with the same choice of coordinate system for all molecules. This made it possible to analyze the structure of an unshared pair of electrons in each case and to explain the change in the basicity under substitution.

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Authors and Affiliations

  1. V. D. Kuznetsov Siberian Physicotechnical Institute at Tomsk State University, USSR

    N. Yu. Vasil'eva, I. V. Sokolova & N. F. Vasil'ev

Authors
  1. N. Yu. Vasil'eva
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  2. I. V. Sokolova
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  3. N. F. Vasil'ev
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Additional information

Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 35–43, October, 1991.

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Vasil'eva, N.Y., Sokolova, I.V. & Vasil'ev, N.F. Spectroscopy and electronic structure of coumarins with fixed amine and 3-substitution derivatives of coumarin 1. Soviet Physics Journal 34, 877–884 (1991). https://doi.org/10.1007/BF00898583

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  • DOI: https://doi.org/10.1007/BF00898583

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