| Abstract: | The heterofullerenes C59N and C69N and their dimers are examined by the intermediate neglect of differential overlap (INDO/1 and INDO/S) models. The results confirm the stability of the (C59N)2 and (C69)2 (C2h) isomers with a 6–6 closure fusion link between the two monomers. The nearest neighbor C of nitrogen, at the hexagon–hexagon fusion in C59N and in C69N where the N replaces one C in the pentagon of the fullerene has the largest electronic spin density, and this is where the two radicals of C59N or C69N link to form dimers. Also the dimers readily dissociate to free radical monomers to react regioselectively with other reagents. The electronic spectra of the radicals are similar to those of the dimers, which suggest essentially identical electronic structures. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 78: 422–436, 2000 |
