OPTIMIZATION OF THE GEOMETRY AND ELECTRONIC-STRUCTURE OF BRIDGED BINUCLEAR AROMATIC-MOLECULES

The geometries of the molecules of (C6H5)2M, where M = NH, PH, O, S, CO, CS, SO, CH = CH, CH = N, N = N, and N = NO, the diphenylamine radical cation, and the diphenylnitrogen and diphenyl nitroxide radicals have been optimized by the CNDO/2, INDO, and MINDO/3 methods, and their electronic structures have been calculated. The data obtained have been interpreted in light of the investigation of the problem of reactivity.