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Mixing of electronic states in molybdenum complexes involved in nitrogen activation
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.
History
Publication title
Chemical PhysicsVolume
324Pagination
202-209ISSN
0301-0104Department/School
School of Natural SciencesPublisher
ElsevierPlace of publication
AmsterdamRepository Status
- Restricted