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

TitleRole of substituents on the reactivity and electron density profile of diimine ligands: a density functional theory based study
Publication TypeJournal Article
Year of Publication2013
AuthorsKulkarni, BS, Mishra, D, Pal, S
JournalJournal of Chemical Sciences
Volume125
Issue5
Pagination1247-1258
Date PublishedSEP
ISSN0974-3626
Keywords2, 2 `-bipyridine, DFT, diimine, Reactivity descriptors, Ru-ligand interaction, substituent effects
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 sigma-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.

DOI10.1007/s12039-013-0469-8
Type of Journal (Indian or Foreign)

Indian

Impact Factor (IF)

1.224

Divison category: 
Physical and Materials Chemistry