Quantum-chemical Treatment of Cyclization and Recyclization Reactions: XXVI. Effects of Substituents in the Thermal Rearrangement of Methylenecyclopropane

Basing on the coupled perturbation Hartree-Fock theory an effect of substituents on the thermal rearrangement of methylenecyclopropane derivatives was considered. The effect is described in the second order of the theory. The activation energy depends both on the first and second power of the parameter characterizing the substituent, and introduction of several groups as a rule cannot be described in the framework of an additive scheme and requires accounting for the interactions between the substituents. The results of computation are in good agreement with the results of kinetic measurements.