Theoretical study of the reactivity of Cl2AlCH2Cl cyclopropanation reagents with olefins in THF solvent

In order to explore the new and efficient cyclopropanation reagents, a theoretical investigation of the cyclopropanation reactions of aluminum carbenoid Cl2AlCH2Cl with olefins was given at the B3LYP level of theory. All of the reactions examined displayed similar concerted mechanisms for the cyclopropanation of these reagents. The reactions are predicted to be highly chemical reactivity with low barriers and could be favored in experiment, and the cyclopropanation reaction proceed easily at lower temperature. The computational results are briefly compared to other carbenoid reactions and related species.