Density Functional Studies of the CF Bond Activation of CF3 Radical by Bare Co+

Abstract

AbstractThe CF bond activation mechanism of CF3 radical by bare Co+ has been studied by density functional theory. Three local minima and two first‐order saddle points were located for the potential energy surface (PES) of [Co, C, F3]+. The activation barrier involving CF bond activation was calculated to be only 14.73 kJ/mol, while the largest barrier of 149.29 kJ/mol on the FES involves CoC bond rupture. The bonding mechanism between Co+, C and F atoms were discussed based on Mulliken population. The relevant bond dissociation energy and thermochemistry data were calculated with the limited experimental values, and the results are in good agreement with the experimental findings.