Abstract
Semi-empirical calculations (AMI and PM3) have been used in the framework of the Self-Consistent Reaction Field (SCRF) and supermolecule models in order to analyse solvent effects on the Diels-Alder reactions of cyclopentadiene and 2-methyl-l,3-butadiene (isoprene) with acrylonitrile, acrolein, methyl vinyl ketone, and methyl acrylate. Both SCRF and supermolecule models describe correctly the effect of the solvent on endo/exo selectivities. Supermolecule calculations are suitable to explain the influence of hydrogen bonding on activation barriers, but fail to explain the effect of strong HBD solvents on para/meta regioselectivity.
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