By means of the MINDO/3 method, the effect of acid catalysis on a Diels-Alder and a polar 2+2 cycloaddition reactions has been studied. A proton and a NH3-solvated proton have been used as catalysts. The main effect of the catalyst is to change the mechanism of the studied reactions by increasing the two-step character of the processes. Charge transfer plays a decisive role in the change of the mechanism. The intervention of the geometrical parameters of the catalyst on the reaction coordinate is analysed. © 1984.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1984|