引用本文:
Tao Hong Li, Chuan Ming Wang, Xiao Guang Xie. Methyl and methane elimination in the gas phase reaction of zirconium atom with 2-butyne:A DFT study[J]. Chinese Chemical Letters,
2010, 21(12): 1501-1504.
doi:
10.1016/j.cclet.2010.07.025
Citation: Tao Hong Li, Chuan Ming Wang, Xiao Guang Xie. Methyl and methane elimination in the gas phase reaction of zirconium atom with 2-butyne:A DFT study[J]. Chinese Chemical Letters, 2010, 21(12): 1501-1504. doi: 10.1016/j.cclet.2010.07.025
Citation: Tao Hong Li, Chuan Ming Wang, Xiao Guang Xie. Methyl and methane elimination in the gas phase reaction of zirconium atom with 2-butyne:A DFT study[J]. Chinese Chemical Letters, 2010, 21(12): 1501-1504. doi: 10.1016/j.cclet.2010.07.025
Methyl and methane elimination in the gas phase reaction of zirconium atom with 2-butyne:A DFT study
摘要:
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.
English
Methyl and methane elimination in the gas phase reaction of zirconium atom with 2-butyne:A DFT study
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.
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