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Methyl and methane elimination in the gas phase reaction of zirconium atom with 2-butyne: A DFT study |
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| Authors: | Tao Hong Li Chuan Ming Wang Xiao Guang Xie |
| Affiliation: | a Department of Chemistry, Southwest Forestry University, Kunming 650224, China;b Department of Biology, Honghe University, Menzi 661100, China;c Department of Chemistry, Yunnan University, Kunming 650091, China |
| Abstract: | The mechanisms for CH3 and CH4 elimination in the gas phase reaction of ground-state Zr with 2-butyne has been investigated in detail using B3LYP method. For the elimination of CH3, two mechanisms which are similar to those previously found for the reactions of Y and Zr with propyne are identified. The mechanism for the elimination of CH4 was revealed as: Zr+CH3C≡CCH3 →π-complex → TS (H-migration) → HZr-(H2CCC)-CH3 → TS(C-C insertion) → (H2CCC)-HZr- CH3 → TS(H-migration) → CH4 + ZrC3H2. |
| Keywords: | Mechanism Zirconium 2-Butyne B3LYP |
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