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 language | English |
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Pages (from-to) | 55-63 |
Number of pages | 9 |
Journal | Ukrainskij Khimicheskij Zhurnal |
Volume | 69 |
Issue number | 11-12 |
State | Published - 2003 |