| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1255796 | Chinese Chemical Letters | 2008 | 4 Pages |
Abstract
The elimination of HBr from CH3Br by ground state of Cu+ and Au+ has been investigated by using DFT methods. A mechanism of one-step HBr elimination leading to CuCH2+ was identified. For the formation of AuCH2+, besides the one-step mechanism, another two-step HBr elimination pathway through a C–Br bond insertion intermediate was also found, and this pathway is energetically more favorable than the one-step mechanism. The calculated reaction energy barriers show that the formation of AuCH2+ is energetically much more favorable than the formation of CuCH2+. The experimental observations are well explained.
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Physical Sciences and Engineering
Chemistry
Chemistry (General)
Authors
Tao Hong Li, Chuan Ming Wang, Xiang Yi Liu, Xiao Guang Xie,