A theoretical study of the molecular mechanism and regioselectivity of the [1+2] cycloaddition reaction between 2,3-Dicyano-but-2-enedinitrile (TCE: R1), 2-[1, 3]Dioxolan-2-ylidene-malononitrile (R2) and chlorocarbene. has been carried out at the B3LYP/6-31(d) level of theory. The calculation of activation and reaction energies indicates that the attack at the double bond of 2-[1, 3]Dioxolan-2-ylidene-malononitrile is favored both kinetically and thermodynamically, which is in agreement with the experimental data.
