Theoretical study on mechanism and rate constants for BN-barrelene stepwise hydrogenation reactions

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 41.12 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.