A computational study of ene reaction

Computations of ene reactions between propene and different enophiles bearing CX groups (where X = CH2, SiH2, NH, PH, O and S) were carried out at different levels of theory. Relation between the HOMO-LUMO energy gap and electronegativity of heteroatom in X group with the activation energy were computed at CCSD/aVDZ level of theory. Regioselectivity of the reaction at CCSD/aVDZ is also estimated. Nucleus Independent Chemical Shift values of the transition states were computed at B3LYP/aVDZ to estimate the Mobius aromaticity.