Quantum Chemical Study on the Anticancer Activity of Catechol and Its Derivatives

AM1 method and ab initio calculations with RHF/4 31G have been applied to study the structures of catechol and its derivatives.The results obtained show that the anticancer activity of catechol and its derivatives depend on the energries of the highest occupied molecular orbital E HOMO and the ionization energies I.The higher the highest occupied molecular orbital E HOMO and the lower the ionization energies I of catechol or its derivative is ,the more the anticancer activity of catechol or its derivative is.