• Bonding and Reactivity Patterns from Electrostatic Landscapes of Molecules

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      https://www.ias.ac.in/article/fulltext/jcsc/128/10/1519-1526

    • Keywords

       

      Molecular electron density; Molecular electrostatic potential; Topography; Critical Point; Bonding; Reactivity

    • 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 andweak 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 providesa future outlook.

    • Author Affiliations

       

      SHRIDHAR R GADRE1 2 ANMOL KUMAR1

      1. Department of Chemistry, Indian Institute of Technology, Kanpur, Uttar Pradesh 208 016, India
      2. Interdisciplinary School of Scientific Computing, Savitribai Phule Pune University, Pune, Maharashtra 411 007, India
    • Dates

       
  • Journal of Chemical Sciences | News

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