Abstract
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.
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