AM1 semi-empirical MO calculations were performed to investigate theoretical method for determining the regioselectivities in the (6+4) cycloaddition reactions between substituted-tropones and simple dienes. It was found that theoretical activation en...
AM1 semi-empirical MO calculations were performed to investigate theoretical method for determining the regioselectivities in the (6+4) cycloaddition reactions between substituted-tropones and simple dienes. It was found that theoretical activation enthalpy calculations gave a good regioselectivities in accordance with the experiments and thus could be a useful tool for determining the regioselectivities in the (6+4) cycloaddition reactions.