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Mixing of electronic states in molybdenum complexes involved in nitrogen activation

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
324
Issue
1
Identifiers
DOI: 10.1016/j.chemphys.2006.01.013
Keywords
  • Nitrogen Activation
  • Minimum Energy Crossing Point
  • Curve Crossing
  • Spin Flip
  • Organometallic Reaction Mechanism

Abstract

Abstract 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.

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