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The conformation of o ‐benzosemiquinone radical and its assignment of the proton hyperfine coupling constants by using the indo and the molecular geometry adjusting methods
Author(s) -
Shinagawa Yasuko,
Shinagawa Y.
Publication year - 1986
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.560290310
Subject(s) - chemistry , methanol , ion , acetonitrile , aqueous solution , solvent , hyperfine coupling , radical ion , computational chemistry , radical , organic chemistry
Abstract The minimal energy conformations of o ‐benzosemiquinone anion radical were calculated for several cases of assignments by using the INDO method and the molecular geometry adjusting method. In order to know the effect of lithium ion in the solvent, the minimal energy conformations of the system of LiOH and o ‐benzosemiquinone anion radical were calculated. The calculations of the minimal energy conformations of this radical in t ‐butyl alcohol, alkaline aqueous ethanol, alkaline water, neutral methanol, and acetonitrile were carried out. The total energies of the minimal energy conformations in the assignment |A 3 | > |A 4 | were lower than those in the assignment |A 3 | < |A 4 |.