The mechanism of Pd(OAc)₂-catalyzed trifluoroethylation of aromatic systems is explored using the density function theory (DFT) computations. The calculation results indicate that the whole catalytic cycle involves a coordinated process of catalyst Pd(OAc)₂ with acetanilide 1a, a C–H bond activation and a two-step migration of CF₃CH₂– group. The interesting role of additive (CF₃COOH) is that it can react with substrate 2a (mesityl(trifluoroethyl)iodonium triflate) to form an active species mesityl(trifluoroethyl)iodonium trifluoroacetate 2a′. 2a′ can assist the C–H activation to decrease the rate-limiting free energy barrier of the catalytic reaction by changing the rate-limiting step from the transferring process of CF₃CH₂– group to the C–H bond activation.

利用密度泛函理论（DFT）计算，探索了Pd（OAc）₂催化的芳族体系三氟乙基化反应的机理。计算结果表明，整个催化循环涉及催化剂Pd（OAc）₂与乙酰苯胺1a的协调过程，CH键的活化和CF ₃ CH _2-基团的两步迁移。添加剂的有趣的角色（CF ₃ COOH）是它可以与底物反应2A（均三甲苯基（三氟乙基）碘鎓三氟甲磺酸酯），以形成活性物质均三甲苯基（三氟乙基）碘鎓三氟乙酸盐2A' 。2a′通过改变从CF ₃ CH _2-基团的转移过程到C-H键活化的限速步骤，可以帮助C-H活化降低催化反应的限速自由能垒。