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Investigation of hydrogenation of C60 using theoretical calculations

✍ Scribed by Zen-ichi Yoshida; Iwao Dogane; Hideyuki Ikehira; Tomoaki Endo

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
353 KB
Volume
201
Category
Article
ISSN
0009-2614

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✦ Synopsis

A striking characteristic of Cm is its extremely low LUMO energy. As an organic reaction utilizing this characteristic we considered the imaginary hydrogenation of Cw which proceeds by repeating single electron transfer and the successive protonation. We examined the possibilities of this hydrogenation and the synthesis of perhydrogenated Cm using MM2/P2 and MNDO-PM3 methods. The calculations clearly indicate that hydrogenation is strongly controlled by the strain energy of C6uHn, and perhydrogenated CbO is considerably stabilized by placing some hydrogen atoms inside the hollow sphere. The hydrogen inversion mechanism is also discussed.

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