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Summary: LOBA: A Localized Orbital Bonding Analysis with Application to a Model
Dimanganese Catalyst for Water Oxidation
Alex J. W. Thom
and Eric J. Sundstrom
Department of Chemistry, University of California Berkeley, California, 94720
Martin Head-Gordon
Department of Chemistry, University of California Berkeley, California, 94720,
Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, 94720
(Dated: May 8, 2009)
We propose a method for analysis of bonding within molecules based upon localized molecular
orbitals. Applied to a series of transition metal complexes, it is seen that this analysis produces both
the oxidation state of the metal and chemically intuitive views of bonding. This is in contrast to
simple population analyses where the oxidation states are not reproduced 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.
I. INTRODUCTION
Understanding the nature of the chemical bond has
been one of the fundamental driving forces in the field
of theoretical chemistry. From the pioneering work of
Heitler and London1
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