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Journal Article

How Does Helium Get into Buckminsterfullerene?

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Patchkovskii, S., & Thiel, W. (1996). How Does Helium Get into Buckminsterfullerene? Journal of the American Chemical Society, 118(30), 7164-7172. doi:10.1021/ja9607695.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0027-F3ED-C
Abstract
Reaction mechanisms for helium incorporation into C60 have been examined by semiempirical (MNDO), ab initio (HF/3-21G), and density functional (BLYP/3-21G, BP86/3-21G) calculations. Effective activation barriers for the penetration through an intact cage and for the insertion through the two possible one-bond windows and six different two-bond windows are reported both in the lowest singlet and triplet state. The computed barriers are very high and exceed 200 kcal/mol for each of the 21 pathways considered. These results require a new mechanistic interpretation of the high-pressure experiments where helium incorporation into fullerenes is observed under thermal conditions. Mechanistic alternatives are discussed including the possible role of imperfect C60 isomers and other intermediates.