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• W2912759437 abstract "The reaction mechanisms of group 6 transition metal dihydride complexes, Cp 2 MH 2 (M = Cr, Mo, and W), and HBF 4 were studied using M06‐L density functional theory. The chemical bond changes along the reaction pathway are analyzed by the topological analysis of electron density. The calculated results show that the interactions between the H atom of HBF 4 and Cp 2 MH 2 are stronger than those between Cp 2 MH 2 and BF 3 ; additionally, due to the low energy barriers in the subsequent reaction, all the title reactions can occur easily, and the yield rates of the Cp 2 MH 2 + HBF 4 reactions are high. For M = Cr and Mo, the [Cp 2 MH 3 ] + in the product Cp 2 MH 3 ·BF 4 is in the nonclassic dihydrogen‐hydride form ([Cp 2 M( η 2 ‐H 2 )H] + ). [Cp 2 CrH 3 ] + and [Cp 2 MoH 3 ] + are unstable, and H 2 can be easily liberated from them. For M = W, the final product is Cp 2 WH 3 ·BF 4 , and [Cp 2 WH 3 ] + is stable in the classic trihydride form." @default.
• W2912759437 created "2019-02-21" @default.
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• W2912759437 date "2019-01-28" @default.
• W2912759437 modified "2023-09-30" @default.
• W2912759437 title "A comparative study on the reaction mechanisms of Cp₂MH₂(M = Cr, Mo, W) with HBF₄" @default.
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• W2912759437 doi "https://doi.org/10.1002/aoc.4790" @default.
• W2912759437 hasPublicationYear "2019" @default.
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