Reaction path scans: Aza-Michael reactions of isatin Imines

Abstract Several reaction path scans are performed with the help of molecular mechanical and ab initio methods on the example of Aza-Michael isatin imine reactions. A close look is taken at the reaction coordinate development. We use a method such as a conformer scan on the points of the reaction coordinate of approaching reagents. We clarify some computational problems which may arise when pursuing such a treatment. The most probable reaction paths and transition states are found. Some of the transition states are found to be nonreactive, although they are lower in energy than normal (reactive) states. The solvent effect is taken into account. The main catalytic effect of the solvent seems to have been not simply lowering the activation barrier but rather opening totally new reaction paths.