• Reactivity descriptors and electron density analysis for ligand chemistry: A case study of 2,2'-bipyridine and its analogues

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/119/05/0489-0499

    • Keywords

       

      2,2'-Bipyridine; reactivity descriptors; DFT.

    • Abstract

       

      In this paper, we study the reactivity of diimines like 2,2'-bipyridine and its analogues using reactivity descriptors. We discuss evaluation of local descriptors using relaxed as well as frozen approximation and characterize the 𝜎/𝜋 acceptance/donor characteristics of the above ligands. The intermolecular reactivity sequence for the same systems is examined by the global and local philicity index. In addition, electron density analysis has been carried out to highlight the possible strengths of interaction of the bipyridine and its analogues with metal ions.

    • Author Affiliations

       

      Bhakti S Kulkarni1 Akhilesh Tanwar2 Sourav Pal1

      1. Physical Chemistry Division, National Chemical Laboratory, Pune 411 008
      2. Scientific and Engineering Computing Group, Centre for Development of Advanced Computing, Pune 411 007Physical Chemistry Division, National Chemical Laboratory, Pune 411 008
    • Dates

       
  • Journal of Chemical Sciences | News

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