HMO study on the effect of methyl group perturbations in isoxazoles

摘要

The effect of perturbations by methyl groups in isoxazoles has been studied and the results establish that any effects of methyl groups are reflected with the calculated ground state properties. The pi-electron densities, pi-bond energies, delocalization energies and ionization potentials have been calculated and correlated with the reactivity of isoxazole systems.