Ab initio study of insertion of unsaturated carbenes. Transition structure and energy barrier for the H2CC (1A1)+ H2O reaction

Abstract

Ab initio calculations on the direct insertion of the model unsaturated carbene H₂CC(¹A₁) into the O–H bond of water predict a non zero energy barrier [ΔH‡(0 K)= 15.3 kcal/mol at MP4SDQ/6-31G**, 1 kcal = 4.184 kJ]; the correlation effect is important in determining the barrier height.