Non-empirical calculations for the interaction of dihydrogen with hydride and alkyl complexes of boron, aluminium and titaniumстатья

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[1] Zakharov I. I., Zhidomirov G. M., Zakharov V. A. Non-empirical calculations for the interaction of dihydrogen with hydride and alkyl complexes of boron, aluminium and titanium // Journal of Molecular Catalysis. — 1991. — Vol. 68, no. 2. — P. 149–157. The reaction X2MR + H2 → X2MH + HR (MB, Al, Ti; RH, CH3; XH, F) was studied by ab initio calculations with double-basis set. The electronic correlation according to the Möller-Plesset perturbation theory at the fourth-order was also taken into account. Influence of the active bond (MH, MCH3), metal (B, Al, Ti) and nature of the ligands (H, F) on the possibility of reacting via the concerted mechanism and the value of activation energy were analyzed, the calculation results being the basis for the analysis. It is shown that due to the valence d-orbitals of the titanium atom, such an orbital structure of the transition state can be formed which always corresponds to the symmetry-allowed reaction. © 1991.

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