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Elimination of HBr from CH_3Br by Cu^+ and Au^+:A DFT study

Elimination of HBr from CH_3Br by Cu^+ and Au^+:A DFT study
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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. 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.
出处 《Chinese Chemical Letters》 SCIE CAS CSCD 2008年第7期881-884,共4页 中国化学快报(英文版)
基金 the National Natural Science Foundation of China (No.20563005) the Science Foundation of Southwest Forestry University (No.200612M).
关键词 Copper and gold Alkyl halide HBr elimination Copper and gold Alkyl halide HBr elimination
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