The minimal energy conformations of o‐benzosemiquinone anion radicals in the solvents containing the alkali metals and the alkali earth metals

AbstractThe 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 |A3| > |A4| were lower by approximately 320 kcal/mol than that in the case of the assignment |A3| > |A4|. 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 |A3| > |A4|. The conformations in both assignments A3 < A4 < 0 and (A3 < 0 < A4 and |A3| > |A4|) 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 CO 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 ∠C3C4H4 had a good negative rank correlation with those stabilities.