Author/Authors :
Bettinger، نويسنده , , Holger F. and Rabuck، نويسنده , , Angela D. and Scuseria، نويسنده , , Gustavo E. and Wang، نويسنده , , Nai-Xing and Litosh، نويسنده , , Vladislav A. and Saini، نويسنده , , Rajesh K. and Billups، نويسنده , , W.E.، نويسنده ,
Abstract :
The thermolysis of C60H2 to yield C60 and H2 was studied by hybrid density functional theory (B3LYP/6-311G**//B3LYP/3-21G). The concerted loss of dihydrogen requires an activation energy of 92 kcal mol−1 at T=452 K. An alternative radical mechanism, which is first order in the C60H2 concentration, has an activation energy at 452 K of only 61 kcal mol−1. Monitoring of the C60H2 decomposition in 1,2-dichloro-[D4]-benzene solution by NMR spectroscopy indicates a pseudo first-order reaction with an activation energy of 61.38±2.35 kcal mol−1.
