| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5418578 | Journal of Molecular Structure: THEOCHEM | 2006 | 6 Pages |
Abstract
The potential energy surface and the kinetics for the stepwise hydrogenation reaction of BN-barrelene have been studied theoretically. The geometries of the stationary points are optimized at B3LYP/cc-pVTZ level of theory. The intrinsic reaction coordinate (IRC) curve of reactions have been calculated by using the same level. The corrected barrier at the B3LYP/cc-pVTZ+ZEP level is 43.18, 40.17 and 41.12Â kcal/mol for the stepwise hydrogenation reactions of BN-barrelene, respectively. The rate constants are calculated with the conventional transition-state theory (TST) and RRKM theorey with the Eckart tunnel correction. The kinetics data indicates that BN-barrelene series compounds might be potential hydrogen-storage compounds.
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Authors
Jianguo Zhang, Shaowen Zhang, Qian Shu Li,