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Issue 47, 2009
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LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidationcatalyst

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Abstract

We propose a method for calculation of oxidation states in transition metal complexes, utilizing a bonding analysis based on localized molecular orbitals in conjunction with traditional population analyses. The localized orbital bonding analysis (LOBA) is seen to accurately produce both the oxidation state and chemically intuitive views of bonding in the complexes studied. This is in contrast to simple population analyses where the oxidation states are not reproduced for even simple systems and more complex analyses which break down on problematic systems. We report the application to a manganese complex with potential activity as oxygen-evolving catalyst, determining the location of the oxidations.

Graphical abstract: LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst

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Article information


Submitted
28 Jul 2009
Accepted
21 Sep 2009
First published
19 Oct 2009

Phys. Chem. Chem. Phys., 2009,11, 11297-11304
Article type
Paper

LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst

A. J. W. Thom, E. J. Sundstrom and M. Head-Gordon, Phys. Chem. Chem. Phys., 2009, 11, 11297
DOI: 10.1039/B915364K

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