A Molecular Orbital Rationalization of Ligand Effects in N2 Activation
journal contribution
posted on 2023-05-16, 23:11 authored by Alireza AriafardAlireza Ariafard, Brookes, NJ, Stranger, R, Brian YatesBrian YatesMolecular orbital theory has been used to study a series of [(μ-N 2)-{ML3}2] complexes as models for dinitrogen activation, with M = Mo, Ta, W, Re and L = NH2, PH2, AsH2, SbH2 and N(BH2)2. The main aims of this study have been to provide a thorough electronic analysis of the complexes and to extend previous work involving molecular orbital analyses. Molecular orbitaldiagrams have been used to rationalize why for L = NH 2 ligand rotation is important for the singlet state but not the triplet, to confirm the effect of ligand itdonation, and to rationalize the importance of the metal d-electron configuration. The outcomes of this study will assist with a more in-depth understanding of the electronic basis for N2 activation and allow clearer predictions to be made about the structure and multiplicity of systems involved in transition-metal catalysis. © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.
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Publication title
Chemistry: A European JournalVolume
14Issue
20Pagination
6119-6124ISSN
0947-6539Department/School
School of Natural SciencesPublisher
Wiley VCHPlace of publication
WeinheimRepository Status
- Restricted
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