AB-INITIO MO STUDY OF DIPHENYLAMINE DERIVATIVES - DIPHENYLAMINE, DIPHENYLAMINIUM, DIPHENYLAMINYL AND DIPHENYLNITROXIDE

The electronic structures of four diphenylamine derivatives: diphenyla mine, diphenylaminium, diphenylaminyl and diphenylnitroxide, often use d in ferromagnetic model-polymers as a spin accommodator, are describe d using ab initio molecular orbital methods in the RHF, UHF and ROHF s chemes at the STO-3G and 6-31G levels of calculation. The four 'skewed ', 'planar, 'book' and 'morino' conformations related to the torsional motion characteristic of diphenyl molecules are examined in detail on the basis of the present calculations. The skewed conformation is pre dicted to be the most favourable of these molecules. The calculated ge ometrical parameters are in good agreement with the experimental resul ts already reported.