Theoretical investigation of the reactivity in the C–F bond activation of CH3F by Lu+ in the gas phase

The reaction of Lu+ with CH3F, which was selected as a representative system of the activation of C–F bond in fluorohydrocarbons by late lanthanide cations, has been examined using density functional theory (DFT). The potential energy surfaces (PESs) of [Lu, C, H3, F]+ were explored in detail in both singlet and triplet electronic states. The electron-transfer reactivity of the reaction was analyzed using the two-state model, and a strongly avoided crossing behaviour on the transition state (TS) area was shown. The theoretical results can act as a guide to further theoretical and experimental researches.