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A Molecular Orbital Rationalization of Ligand Effects in N2 Activation
Citation
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
Abstract
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 |
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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 |
Downloads: | 0 |
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