Elimination of HBr from CH3Br by Cu+ and Au+ :A DFT study

引用本文: Tao Hong Li, Chuan Ming Wang, Xiang Yi Liu, Xiao Guang Xie. Elimination of HBr from CH₃Br by Cu⁺ and Au⁺ :A DFT study[J]. Chinese Chemical Letters, 2008, 19(7): 881-884. doi: 10.1016/j.cclet.2008.04.039 shu

Citation: Tao Hong Li, Chuan Ming Wang, Xiang Yi Liu, Xiao Guang Xie. Elimination of HBr from CH₃Br by Cu⁺ and Au⁺ :A DFT study[J]. Chinese Chemical Letters, 2008, 19(7): 881-884. doi: 10.1016/j.cclet.2008.04.039 shu

Elimination of HBr from CH₃Br by Cu⁺ and Au⁺ :A DFT study

a Faculty 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
基金项目:
This work is supported by the National Natural Science Foundation of China (No.20563005) and the Science oundation of Southwest Forestry University (No.200612M).

摘要: 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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Elimination of HBr from CH₃Br by Cu⁺ and Au⁺ :A DFT study

a Faculty 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
Received Date: 02 January 2008
Fund Project:
This work is supported by the National Natural Science Foundation of China (No.20563005) and the Science oundation of Southwest Forestry University (No.200612M).

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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Elimination of HBr from CH₃Br by Cu⁺ and Au⁺ :A DFT study

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Elimination of HBr from CH₃Br by Cu⁺ and Au⁺ :A DFT study

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