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The elimination of HBr from CH_3Br by ground state of Cu~+ and Au~+ has been investigated by using DFT methods.A mechanism of one-step HBr elimination leading to CuCH_2~+ was identified.For the formation of AuCH_2~+,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 AuCH_2~+ is energetically much more favorable than the formation of CuCH_2~+.The experimental observations are well explained.
The elimination of HBr from CH_3Br by ground state of Cu ~ + and Au ~ + has been investigated by using DFT methods. A mechanism of one-step HBr elimination leading to CuCH_2 ~ + was identified. For the formation of AuCH_2 ~ +, besides the one-step mechanism, another two-step HBr elimination pathway through a C-Br bond insertion was was found, and this pathway is energetically more favorable than the one-step mechanism. calculated reaction energy barriers show that the formation of AuCH_2 ~ + is energetically much more than the formation of CuCH_2 ~ +. the experimental observations are well explained.