Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP03822G, Paper
DOI: 10.1039/C5CP03822G, Paper
Jorge Ignacio Martinez-Araya, Andre Grand, Daniel Glossman-Mitnik
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.
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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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry