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Quantum-Chemical Investigation of Spectral-Luminescent and Physical-Chemical Properties of Aminopyridines

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Abstract

The spectral-luminescent properties of ortho-, meta-, and paraaminopyridines are examined using the method of intermediate neglect of differential overlap. The absorption spectra are interpreted. It is shown that the long wavelength band of all aminopyridines is formed by several electronic transitions of various nature and intensity. The nonequivalence of the NH-bonds of an amino group in o-aminopyridine is estimated from an analysis of bond populations and their changes under excitation. It is suggested that the nonequivalence is caused by the “field effect” due to the influence of an excess charge of the nitrogen atom in the orthoposition on the distribution of electron density in the region of localization of the amino group.

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Authors and Affiliations

  1. Tomsk State University, Russia

    V. Ya. Artyukhov, A. V. Morev & Yu. P. Morozova

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  1. V. Ya. Artyukhov
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  2. A. V. Morev
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  3. Yu. P. Morozova
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Artyukhov, V.Y., Morev, A.V. & Morozova, Y.P. Quantum-Chemical Investigation of Spectral-Luminescent and Physical-Chemical Properties of Aminopyridines. Russian Physics Journal 46, 427–431 (2003). https://doi.org/10.1023/A:1025788212515

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  • DOI: https://doi.org/10.1023/A:1025788212515

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