| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1194331 | International Journal of Mass Spectrometry | 2006 | 5 Pages |
Abstract
B3LYP/6-311+G**//B3LYP/6-31G* calculations are carried out on C60z+ species (z = 0-3), C60H+, C60H2+ and on the potential energy surfaces for proton transfer from C60H2+ to CH2CHCN, HCN and CO. Reasonable agreement is obtained with experiment for the C60 species, although the second and third ionization potentials are too low. The calculated potential energy surfaces account for observed reactivity. Analysis of the charge distribution in the TS for proton transfer to HCN helps explain the origin of the Coulombic barrier.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Jeremy N. Harvey, Christine Bathelt,