Theoretical study of the reactions of transition-metal monoxides (Sc-V) with monochloromethane: Structures, energies and reaction mechanisms

The reactions of MO (M = Sc-V) with CH3Cl have been studied theoretically. The ground-state MO (M = Sc-V) reacts with CH3Cl to form CH3Cl(MO) complex, which further isomerizes to the more stable CH3OMCl, CH3(MOCl) and agostic ClCH2MOH isomers, respectively. The isomerization channel, CH3Cl(MO) → CH3(MOCl) → CH3OMCl, is one two-step reaction, which is the main isomerization channel due to the lower energy barrier.46