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The reactions of transition-metal monoxides MO (M=Sc–V) with monochloromethane (CH3Cl) have been studied by density functional theoretical (DFT) method. The ground-state MO (M=Sc–V) reacts with CH3Cl to form (CH3Cl)MO complex without proceeding via transition states firstly, then (CH3Cl)MO further isomerizes to the more stable CH3OMCl, CH3(MOCl) and agostic ClCH2MOH isomers, respectively. The isomerization...
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