Abstract
The insertion reactions of the silylenoid H(2)SiLiF with SiH(3)XH(n-1) (X = F, Cl, Br, O, N; n = 1, 1, 1, 2, 3) have been studied by DFT calculations. The results indicate that the insertions proceed in a concerted manner, forming H(3)SiSiH(2)XH(n-1) and LiF. The essence of H(2)SiLiF insertion into Si-X bonds reactions are the donations of the electrons of X into the p orbital on the Si atom in H(2)SiLiF and the σ electrons on the Si atom in H(2)SiLiF to the positive SiH(3) group. The order of reactivity by H(2)SiLiF insertion in vacuum indicates the reaction barriers decrease for the same-row element X from right to left and the same-family element X from up down in the periodic table. The insertion reactions in ether are similar to those in vacuum. The energy barriers in vacuum are higher than those in ether. The silylenoid insertions are thermodynamically exothermic both in vacuum and in ether.
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