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Int. J. Mol. Sci. 2002, 3(8), 873-887;

Ab Initio Calculations of Co Shielding in Model Complexes

Department of Chemistry, The Open University, Milton Keynes, MK7 6AA, UK
Received: 26 November 2001 / Accepted: 10 May 2002 / Published: 31 August 2002
(This article belongs to the Special Issue Recent Advances in Nuclear Magnetic Shielding Theory)
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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 to calculate the variation of the cobalt NMR shielding tensor of sqaure pyramidal nitrosyl complexes 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. View Full-Text
Keywords: 59Co; NMR shielding; DFT; ab initio calculations; NO 59Co; NMR shielding; DFT; ab initio calculations; NO

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Moore, E.A. Ab Initio Calculations of Co Shielding in Model Complexes. Int. J. Mol. Sci. 2002, 3, 873-887.

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