Kinetics of F- + CH3Cl S(sub N)2 nucleophilic substitution

Ab initio calculations were done to characterize the kinetics of F- + CH3Cl S(sub N)2 nucleophilic substitution. In particular, the rate constant versus relative translational energy E(sub rel) and CH3Cl temperature T were calculated. The results were found to be suggestive that during the entrance channel capture dynamics, the F- + CH3Cl relative translation and CH3Cl rotation motions are strongly and weakly coupled at low and high E(sub rel), respectively.