LAUSR

Abstract Based on DFT and AIM frameworks, the variation of atomic Weizsacker kinetic energy during the electron exchange, ∂ T WA ∂ N ν ( r ) , is used for describing the regioselectivity of reactions. The ability of this index ( T WA ) in predicting the major products of Diels-Alder and Paterno-Buchi reactions is checked. For all reactions, the least difference between the ∂ T WA ∂ N ν ( r ) values is observed for those atoms which their binding leads to the main product. Therefore, it seems that the introduced index could be a good candidate for predicting the reactive sites of reactants in a reaction.