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Molecular geometry of benzosemiquinone radicals: Radicals from resorcinol and its derivatives
Author(s) -
Shinagawa Yasuko,
Koyama Seiji,
Shinagawa Yoshiya
Publication year - 1983
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.560230217
Subject(s) - resorcinol , radical , chemistry , molecular geometry , inorganic chemistry , photochemistry , computational chemistry , molecule , organic chemistry
The observed proton hyperfine coupling constants of radicals from resorcinol and 2‐carboxylic, 5‐carboxylic, and 5‐methyl resorcinols in acidic and alkaline solution were reproduced by means of the INDO (intermediate neglect of differential overlap) with molecular geometry adjusting method. The bond lengths of CO were longer in acidic solution than in alkaline solution and the total energies were lower in acidic solution than in alkaline solution. The assignments of the coupling constants of the radicals from resorcinols were | A 2 | > | A 5 | in alkaline oxidation and | A 2 | < | A 5 | in acidic oxidation.