NDLI: LOBA : A Localized Orbital Bonding Analysis with Application to a Model Dimanganese Catalyst for Water Oxidation

Content Provider	Semantic Scholar
Author	Thom, Alex J. W. Sundstrom, Eric J.
Copyright Year	2009
Abstract	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.
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://www-alavi.ch.cam.ac.uk/members/alex/LOBA_preprint.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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