Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1254950 | Chinese Chemical Letters | 2010 | 4 Pages |
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 + CH3CCCH3 â Ï-complex â TS (H-migration) â HZr-(H2CCC)-CH3 â TS(C-C insertion) â (H2CCC)-HZr-CH3 â TS (H-migration) â CH4 + ZrC3H2.
Related Topics
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Authors
Tao Hong Li, Chuan Ming Wang, Xiao Guang Xie,