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The minimal energy conformations of o ‐benzosemiquinone anion radicals in the solvents containing the alkali metals and the alkali earth metals
Author(s) -
Shinagawa Y.,
Shinagawa Yasuko
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.560290309
Subject(s) - alkali metal , chemistry , radical , ion , alkaline earth metal , metal , lithium (medication) , divalent , metal ions in aqueous solution , inorganic chemistry , computational chemistry , crystallography , organic chemistry , medicine , endocrinology
The minimal energy conformations of o ‐benzosemiquinone anion radicals in the solvents containing the alkali metals and the alkali earth metals were calculated by using the INDO method and the molecular geometry adjusting method. Our previous calculations of o ‐benzosemiquinone anion radical in the lithium ion solution showed that the total energy of the minimal energy conformation in the case of the assignment | A 3 | > | A 4 | were lower by approximately 320 kcal/mol than that in the case of the assignment |A 3 | > |A 4 |. Therefore, the calculations of the minimal energy conformations of o ‐benzosemiquinone anion radicals in the metal ion solutions were carried out in the cases of the assignment |A 3 | > |A 4 |. The conformations in both assignments A 3 < A 4 < 0 and (A 3 < 0 < A 4 and |A 3 | > |A 4 |) were calculated. Although the metal ions were not explicitly contained in the molecular geometries, the minimal energy conformations are considered to be close to the real minimal energy conformations of o ‐benzosemiquinone anion radicals in the metal ion solutions. The CO bond lengths has a good positive rank correlation with the stabilities of o ‐benzosemiquinone radicals in the divalent metal ion solutions and the bond angles ∠C 3 C 4 H 4 had a good negative rank correlation with those stabilities.