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Mixing of electronic states in molybdenum complexes involved in nitrogen activation


Stranger, R and Yates, BF, Mixing of electronic states in molybdenum complexes involved in nitrogen activation, Chemical Physics, 324, (1) pp. 202-209. ISSN 0301-0104 (2006) [Refereed Article]

DOI: doi:10.1016/j.chemphys.2006.01.013


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 crossing of these electronic surfaces and have calculated both lower-bound and actual minimum energy crossing points for the key spin inversion processes. © 2006 Elsevier B.V. All rights reserved.

Item Details

Item Type:Refereed Article
Research Division:Chemical Sciences
Research Group:Inorganic chemistry
Research Field:Transition metal chemistry
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Yates, BF (Professor Brian Yates)
ID Code:43151
Year Published:2006
Web of Science® Times Cited:9
Deposited By:Chemistry
Deposited On:2006-08-01
Last Modified:2007-04-03

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