Abstract
The polar Diels-Alder (P-DA) reaction of TCE (2,3-Dicyano-but-2-enedinitrile), diene Cp, toward Bicyclo(2. 2. 1)hept-5-ene-2, 2, 3, 3-tetracarbonitrile , was theoretically studied using DFT methods at the B3LYP/ 6-31G(d) level and 6-31G(d,p) in the presence of water. Calculated relative enthalpy associated with the two feasible reactive channels indicate that this P-DA cycloaddition takes place via C2-C3 regioselectivity, furnishing a formal (4+2) P1 in excellent agreement with experimental outcomes. In the considered P-DA reaction, while C2-C3 regioselectivity can be explained using calculated Parr functions at the interacting sites of reagents. In addition, Hydrochloric acid does not react with the TCE (2,3-Dicyano-but-2-enedinitrile) due to the high activation energy of this reaction.
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