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Dependence of the characteristics of the UV spectra of chalcones of the chroman and 1,4-benzodioxane series on their chemical and electronic structures

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Abstract

A study of the UV spectra of chalcones of the chroman and 1,4-benzodioxane series at 293 and 183 K has been carried out, and the bands have been assigned on the basis of quantum-mechanical calculations. It has been shown that the localization of the transitions in most of the molecules on one of their cross-conjugated fragments is stipulated by the localization of several of their highest occupied MO's, which is attributed to specific features of the electronic structure of the CO group. In cases in which the energies of the MO's of fragments which are conjugated by means of a CO group are degenerate delocalization of the transitions takes place. As a result, a discontinuous dependence of the degree of localization of the transitions on the number and positioning of the substituents is observed. This results in partial violation of the rule of the selective displacement of bands upon substitution.

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Authors and Affiliations

  1. Vil'nyus University, Lithuania

    V. L. Gineitite & G. A. Gasperavichene

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  1. V. L. Gineitite
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  2. G. A. Gasperavichene
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 25, No. 3, pp. 271–276, May–June, 1989.

We thank D.V. Shatkovskaya for discussing the results of this work.

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Gineitite, V.L., Gasperavichene, G.A. Dependence of the characteristics of the UV spectra of chalcones of the chroman and 1,4-benzodioxane series on their chemical and electronic structures. Theor Exp Chem 25, 247–253 (1989). https://doi.org/10.1007/BF01298999

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  • DOI: https://doi.org/10.1007/BF01298999

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