naa a22 4500 510734820 CHVBK 20180411083006.0 cr unu---uuuuu 180411e20130901xx s 000 0 eng 10.1007/s12039-013-0469-8 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0469-8 Role of substituents on the reactivity and electron density profile of diimine ligands: A density functional theory based study [Elektronische Daten] [BHAKTI KULKARNI, DEEPTI MISHRA, SOURAV PAL] 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. Graphical Abstract We discuss here the enhancement or diminution in the reactivity of the diimine ligands as a function of two substituent groups using density functional theory (DFT)-based reactivity descriptors. In addition, the possible strength of interaction of these ligands with metal ions is supported with actual reaction energies of Ru-L complexes. Indian Academy of Sciences, 2013 Reactivity descriptors nationallicence DFT nationallicence diimine nationallicence 2,2′-bipyridine nationallicence substituent effects nationallicence Ru-ligand interaction nationallicence KULKARNI BHAKTI Physical Chemistry Division, CSIR-National Chemical Laboratory, 411 008, Pune, India aut MISHRA DEEPTI Physical Chemistry Division, CSIR-National Chemical Laboratory, 411 008, Pune, India aut PAL SOURAV Physical Chemistry Division, CSIR-National Chemical Laboratory, 411 008, Pune, India aut Journal of Chemical Sciences Springer India 125/5(2013-09-01), 1247-1258 0974-3626 125:5<1247 2013 125 12039 https://doi.org/10.1007/s12039-013-0469-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0469-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- KULKARNI BHAKTI Physical Chemistry Division, CSIR-National Chemical Laboratory, 411 008, Pune, India aut NATIONALLICENCE 700 1- MISHRA DEEPTI Physical Chemistry Division, CSIR-National Chemical Laboratory, 411 008, Pune, India aut NATIONALLICENCE 700 1- PAL SOURAV Physical Chemistry Division, CSIR-National Chemical Laboratory, 411 008, Pune, India aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/5(2013-09-01), 1247-1258 0974-3626 125:5<1247 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer