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Mixing of electronic states in molybdenum complexes involved in nitrogen activation

journal contribution
posted on 2023-05-16, 18:49 authored by Stranger, R, Brian YatesBrian Yates
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 Physics

Volume

324

Pagination

202-209

ISSN

0301-0104

Department/School

School of Natural Sciences

Publisher

Elsevier

Place of publication

Amsterdam

Repository Status

  • Restricted

Socio-economic Objectives

Expanding knowledge in the chemical sciences

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