Abstract
An index which corresponds to the charge transfer interaction is presented to study the correlation of molecular orbital (MO) distributions. The MO distribution correlation (MODIC) index was applied to Diels-Alder reaction systems (1-methoxy-1, 3-butadiene-acrolein system, cyclopentadiene-maleic acid anhydride system. 2-methoxy-5, 6-dimethylene-1, 3-cyclohexadiene-ethoxyethylene system, 1, 3-pentadiene-methyl acrylate system, and 6, 6-dimethylfulvene-isobenzofuran system). In these Diels-Alder reaction systems, the positions of reaction centers and the orientations of substitutional groups were predicted by the index in consistent with the experimental facts. The present methodology wolud be applicable to other reaction systems, and also to biological systems.
