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, H-3, 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. (c) 2006 Elsevier B.V. All rights reserved.