THEORETICAL-STUDIES ON RADICAL C59N AND ITS DIMER (C59N)(2)

Computation on radical C59N dimer (C59N)(2) by INDO series methods sug gests that the introduction of N atom into C-60 distorts the cage with the N atom stretching out from the cage, the carbon in the 6 - 6 bond of C and N has large electron density,where two radicals bind to form dimer (C59N)(2) with C-2v and C-2h symmetry. The C-2v isomer is more stable than the C-2h and the N atom binds with the connected carbons b y single bond. The calculated electronic spectrum is consistent well w ith that of experiment. The dimer (C59N)(2) readily dissociates-to the monomer.