Molecular orbital consideration of the cooperative effect of multiple substituents in some biologically active cinnamate derivatives.

Molecular orbital quantities of several cinnamate derivatives were calculated by the CNDO/2 method to evaluate the influence of the cooperative effect of multiple hydroxy substituents on their electronic features. The pathways undergone in TFA have been differentiated from each other by such substituents, which were totally consistent with the indices deduced from the calculated quantum chemical quantities.