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A Molecular Orbital Rationalization of Ligand Effects in N2 Activation


Ariafard, A and Brookes, NJ and Stranger, R and Yates, BF, A Molecular Orbital Rationalization of Ligand Effects in N2 Activation, Chemistry: A European Journal, 14, (20) pp. 6119-6124. ISSN 0947-6539 (2008) [Refereed Article]

DOI: doi:10.1002/chem.200800235


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 Details

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
UTAS Author:Ariafard, A (Associate Professor Alireza Ariafard)
UTAS Author:Brookes, NJ (Dr Nigel Brookes)
UTAS Author:Yates, BF (Professor Brian Yates)
ID Code:55269
Year Published:2008
Web of Science® Times Cited:13
Deposited By:Chemistry
Deposited On:2009-03-08
Last Modified:2009-05-01

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