Abstract
A previously developed scheme for describing the effects of substituents on the physicochemical characteristics of molecules with conjugated bonds has been extended to systems with an open electron shell. The distribution of spin density has been found for a number of anion radicals of azines on the basis of a calculation of their hydrocarbon analogs. The results are in agreement with experimental values of the HFI constant in the ESR spectra of these compounds.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 25, No. 2, pp. 155–161, March–April, 1989.
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Vysotskii, Y.B., Balabanov, E.Y., Kachurin, O.I. et al. Accounting for effects of AZA-substitution on hyperfine interaction constants in ESR spectra. Theor Exp Chem 25, 140–146 (1989). https://doi.org/10.1007/BF01135002
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DOI: https://doi.org/10.1007/BF01135002