Prediction of Thermal Isomerization Temperatures of Substituted Benzocyclobutenes to o- Quinodimethanes Using Hardness, Polarizability and energies of σ, σ* and π* orbitals.

Abstract

The prediction of Thermal Isomerization temperatures (IT) of benzocyclobutenes is useful for their applications in synthesis and polymerization. In this study, ITs were predicted by equations formulated from the hardness, of the products transition states or the difference between the hardness of product and transition state. Also, ITs predicted from the orbital energies of the σ, σ*, π and π* orbitals of the benzocyclobutenes.