The transition states of the Diels-Alder reactions of acrolein with cyclopentadiene and several monosubstituted derivatives of butadiene are directly located using the MINDO/3 method. The possibility of a two-step mechanism for reactions with a great charge transfer is discussed. The results obtained are in good agreement with the experimental observations regarding selectivity and the substituent effect on reaction rate. © 1986.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1986|