Nanochemistry of fullerene c60. cyano- and azo-polyderivatives

Details Nanochemistry of fullerene c60. cyano- and azo-polyderivatives Nanochemistry of fullerene c60. cyano- and azo-polyderivatives

2010-07-23

arxiv.org/abs/1007.4089v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

12 pages, 10 figures, 2 tables

Scientific paper

Cyanation C60 to C60(CN)18 and aziridination from C60 to C60(NH)9 have been studied by unrestricted broken spin symmetry Hartree-Fock approach implemented in semiempirical codes based on AM1 technique. The calculations were focused on successive addition of CN and NH moieties to the fullerene cage following the indication of the cage target atoms by the highest atomic chemical susceptibility calculated at each step. The obtained results are analyzed from the viewpoint of criteria on parallelism between these derivatives as well as C60 fluorides and hydrides. The difference of the first stage C60 chlorination from other sterically free processes is discussed.

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