A theoretical study on the gas phase reaction of Au+ with CH3F

The reaction of CH3F with Au+ has been investigated at B3LYP and CCSD(T) levels. It was found that both C–F and C–H bonds can be activated by ground state Au+(1S), whereas only C–H bond activation pathway was identified for excited state Au+(3D). Among the possible product channels, the formation of AuCH 2 + corresponding to HF-elimination is most favorable. Three reaction pathways were identified for HF-elimination. The energetically most favorable one undergoes through a mechanism of C–H bond activation → C–F bond activation → HF elimination. The activation barrier of this pathway is calculated to be small as 5.4 kJ/mol. The results of this study well rationalize the experimental observations.