Calculation of ESR hyperfine splitting constants in conjugated hydrocarbon cation and anion radicals

Yu B. Vysotskij, V. S. Bryantsev

Research output: Contribution to journalArticlepeer-review

Abstract

In the framework of a π-electronic variant of an unrestricted Hartree-Fock method, ESR isotropic hyperfine splitting constants in more than 60 conjugated hydrocarbon polycyclic radicals and polyene radicals were calculated. The model of aromatic annelation based on data for less extended analogs was applied to calculations of hyperfine constants of good polycyclic radicals. The results of calculations are in agreement with available experiments.

Original languageEnglish
Pages (from-to)55-63
Number of pages9
JournalUkrainskij Khimicheskij Zhurnal
Volume69
Issue number11-12
StatePublished - 2003

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