Bonding and Reactivity Patterns from Electrostatic Landscapes of Molecules

Abstract

The topographical analysis of molecular electron density (MED) and molecular electrostatic potential (MESP) offers insights into the bonding and reactivity patterns through the critical points (CPs) of these scalar fields. The MESP is found to be particularly useful for describing sites of electrophilic attack and weak intermolecular interactions. MESP is also shown to clearly distinguish between the lone pairs and π-delocalization. The concept of atoms in molecules (AIM) which has so far been primarily based on the gradients of MED, has recently been extended via the use of MESP. The portrayal of AIM through MESP clearly reveals the electron rich atoms in the molecule and also provides the details of the preferred direction of approach of an electrophile. This perspective briefly summarizes the prominent features of MESP topography and provides a future outlook.