Accounting for effects of AZA-substitution on hyperfine interaction constants in ESR spectra

Autor: Vysotskii, Yu. B., Balabanov, E. Yu., Kachurin, O. I., Gutyrya, L. S.
Zdroj: Theoretical and Experimental Chemistry; March 1989, Vol. 25 Issue: 2 p140-146, 7p
Abstrakt: 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.
Databáze: Supplemental Index