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    • Role of substituents on the reactivity and electron density profile of diimine ligands: A density functional theory based study

      Bhakti S Kulkarni Deepti Mishra Sourav Pal

      Volume 125 Issue 5 September 2013 pp 1247-1258

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/125/05/1247-1258

    • Keywords

       

      Reactivity descriptors; DFT; diimine; 2,2'-bipyridine; substituent effects; Ru-ligand interaction.

    • Abstract

       

      In this paper, we study the reactivity of diimines like 2, 2'-bipyridine, 1, l0-phenanthroline and 1, 2, 4-triazines using density-based reactivity descriptors. We discuss the enhancement or diminution in the reactivity of these ligands as a function of two substituent groups, namely methyl (-CH3) group and phenyl (-C6H5) group. The global reactivity descriptors explain the global affinity and philicity of these ligands, whereas the local softness depicts the particular site selectivity. The inter-molecular reactivity trends for the same systems are analysed through the philicity and group philicity indices. The 𝜎-donor character of these ligands is quantified with the help of electron density profile. In addition, the possible strength of interaction of these ligands with metal ions is supported with actual reaction energies of Ru-L complexes.

    • Author Affiliations

       

      Bhakti S Kulkarni1 Deepti Mishra1 Sourav Pal1

      1. Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411 008, India

    • Dates

       
      Published
      September 2013
      Manuscript received
      21 October 2012
      Manuscript revised
      19 May 2013
      Accepted
      27 May 2013

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