A theoretical study on the gas phase reaction of Au(+) with CH(3)F

作者：Li Tao Hong^*; Wang Chuan Ming; Yu Shi Wen; Liu Xiang Yi; Li Xiang Hong; Xie Xiao Guang

来源：Chemical Physics Letters, 2008, 463(4-6): 334-339.

DOI：10.1016/j.cplett.2008.08.073

The reaction of CH(3)F with Au(+) has been investigated at B(3)LYP and CCSD(T) levels. It was found that both C-F and C-H bonds can be activated by ground state Au(+)((1)S), whereas only C-H bond activation pathway was identified for excited state Au(+)((3)D). 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.

• 出版日期2008-10-1
• 单位红河学院; 曲靖师范学院; 云南大学; 西南林业大学