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Ab initio calculations of Co shielding in model complexes

Moore, Elaine (2002). Ab initio calculations of Co shielding in model complexes. International Journal of Molecular Sciences, 3(8) pp. 873–887.

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Abstract

Recent ab initio calculations of cobalt NMR shielding show that DFT-GIAO calculations using hybrid functionals are found to reproduce experimental values well. This method is used top calculate the vatriation of the cobalt NMR shielding tensor of square pyramidal nitrosyl complexres with respect to the CoNO geometry and to differing basal ligands. The isotropic shielding is shown to have a large negative derivative with respect to CoX distance where X is a ligating atom; the derivative with respect to NO distance is smaller but still significant. The zz component where z is along the CoN(NO) bond is more sensitive to the basal ligands but the other two principal components are sensitive to the CoNO geometry.

Item Type: Journal Article
ISSN: 1422-0067
Extra Information: Some of the symbols may not have transferred correctly into this bibliographic record and/or abstract.
Keywords: Co. NMR Shielding; NO; DFT; ab initio calculations
Academic Unit/Department: Science > Life, Health and Chemical Sciences
Interdisciplinary Research Centre: Centre for Earth, Planetary, Space and Astronomical Research (CEPSAR)
Biomedical Research Network (BRN)
Item ID: 5581
Depositing User: Users 1688 not found.
Date Deposited: 19 Oct 2006
Last Modified: 13 Mar 2014 18:35
URI: http://oro.open.ac.uk/id/eprint/5581
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