PMO Calculations for the Regiochemistry of 1,3-Cycloadditions of 3,5-Dichloro-2,4,6-trimethylbenzonitrile Oxide to Thiophen, Furan, Benzothiophen, and Benzofuran

Sa？etak A perturbational molecular orbital (PMO) treatment has been developed for the title 1,3-cycloaddition reactions. Molecular orbitals were computed by the CND0/2 method. The results obtained at different levels of approximation of the PMO theory are presented. The regiochemistry is also discussed on the basis of the charge transfer model by using EA's and IP's