Molecular 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.

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
Author:	Ariafard, A (Associate Professor Alireza Ariafard)
Author:	Brookes, NJ (Dr Nigel Brookes)
Author:	Yates, BF (Professor Brian Yates)
ID Code:	55269
Year Published:	2008
Web of Science® Times Cited:	10
Deposited By:	Chemistry
Deposited On:	2009-03-08
Last Modified:	2009-05-01
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