THEORETICAL RESEARCH ON THE STRUCTURES AND ELECTRONIC-SPECTRA OF FREE-RADICAL C69N AND ITS DIMER (C69N)(2)

Computation on radical C69N and dimer (C69N)(2) by INDO series methods suggests that the introduction of N into the cage framework distorted the cage with the N stretching out of the cage, the carbon atom in th e 6-6 bond which bonds with N atom has large spin densities, where two radicals were bound through C-C single bond to form dimer (C69N)2 wit h C-2h symmetry. The N atom bonds with the three connected carbon atom s by single bond. The calculated electronic spectra are consistent wel l with that of the experiment. The dime; (C69N)(2) readily dissociates tb the monomer.