Aromatic heterocycles XII. Semieperical PM3 study of Diels-Alder cycloaddition reaction of substituted phosphabenzenes

Abstract

We report the results of a semiempirical PM3 study of the 1,4 cycloaddition reaction of substituted λ3-phosphabenzenes with alkynes. The inruence of the nature, position and steric hindrance of substituents on the reaction energy is studied. Except for some values, the results are in reasonable agreement with experimental observations and electronic effects of substituents. © Central European Science Journals. All rights reserved.