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Theoretical investigation of the heterofullerenes C59N and C69N and their dimers

✍ Scribed by Aimin Ren; Jikang Feng; Xiuyun Sun; Wei Li; Weiquan Tian; Chiachung Sun; XueHe Zheng; Michael C. Zerner

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
503 KB
Volume
78
Category
Article
ISSN
0020-7608

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✦ Synopsis

The heterofullerenes C 59 N and C 69 N 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 (C 59 N) 2 and (C 69 ) 2 (C 2h ) isomers with a 6-6 closure fusion link between the two monomers. The nearest neighbor C of nitrogen, at the hexagon-hexagon fusion in C 59 N and in C 69 N 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 C 59 N or C 69 N 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.

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