Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity

Abstract The molecular electrostatic potential (MESP) V ( r ) data derived from a reliable quantum chemical method has been widely used for the interpretation and prediction of various aspects of chemical reactivity. A rigorous mapping of the MESP topology is achieved by computing both ∇ V ( r ) data and the elements of the Hessian matrix at the critical points where ∇ V ( r ) = 0. In the MESP topology, intra‐ and inter‐molecular bonded regions show the characteristic (3, −1) bond critical points (BCPs) while the electron‐rich regions such as lone pair and π ‐bonds show (3, +3) minimum ( V min ) CPs. The V min analysis provides a simple and powerful technique to characterize the electron‐rich region in a…

• UG
  University Grants Commission of Bangladesh
• CO
  Council of Scientific and Industrial Research, India