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Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges

2015; Royal Society of Chemistry; Volume: 17; Issue: 44 Linguagem: Inglês

10.1039/c5cp03822g

1463-9084

Jorge I. Martínez‐Araya, André Grand, Daniel Glossman‐Mitnik,

Advanced Chemical Physics Studies

The Spin-Polarized Conceptual Density Functional Theory (SP-CDFT) provides a local reactivity descriptor that after being assessed on the catalytic site (Fe) tends to be proportional to catalytic activity in a better way than the net electric charge computed on the same site. For this aim three 2,6-bis(imino)pyridil iron( iii ) cationic catalysts, used for the polymerization of ethylene, were studied.