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On the Mechanism of Dioxygen Formation from a Di-m-Oxo-Bridged Manganese Dinuclear Complex

Petrie, Simon; Stranger, Robert

Description

Density functional theory (DFT) calculations, using the Becke-Perdew gradient-corrected functional with a triple-ζ-plus-polarization basis set, have been used to characterize the [(H2O)(H3N) 3Mn(μ-O)2Mn(NH3)3(OH 2)]q+ (q = 2-5) complexes. This structure

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
URI: http://hdl.handle.net/1885/86988
Source: Inorganic Chemistry
DOI: 10.1021/ic049967k

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