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Mixing of electronic states in molybdenum complexes involved in nitrogen activation

Stranger, Robert; Yates, Brian F

Description

The mechanism for nitrogen activation by molybdenum complexes is a complicated one, involving as it does the coupling of a quartet molybdenum reactant with a singlet nitrogen molecule, passing via a series of quartet and doublet encounter complexes to a triplet intermediate, with the subsequent spin crossing to the singlet surface which then leads via a singlet transition state to the final pair of singlet products. We have investigated in detail a variety of levels of theory to describe the...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
URI: http://hdl.handle.net/1885/23063
Source: Chemical Physics
DOI: 10.1016/j.chemphys.2006.01.013

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