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INDO Studies on the structure of benzosemiquinone radicals
Author(s) -
Shinagawa Yoshiya,
Shinagawa Yasuko,
Uyesaka Nobuhiro,
Fukuda Kohji
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180204
Subject(s) - radical , catechol , hyperfine structure , hyperfine coupling , chemistry , computational chemistry , coupling (piping) , spin (aerodynamics) , coupling constant , chemical physics , molecular physics , atomic physics , materials science , thermodynamics , organic chemistry , physics , quantum mechanics , metallurgy
The spin densities of the radical anions from 4‐methylcatechol, 4‐carboxylic catechol, and 3‐methylcatechol were calculated by means of the INDO method with the geometrical parameter adjusting method. The observed protion hyperfine coupling constants were exactly reproduced.