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Analysis of anisotropic effects in trinuclear metal carbonyl compounds by visualization of through-space NMR shielding

  • Through-space NMR shieldings were calculated for trinuclear metal-carbonyl compounds [M-3(CO)(12)] (M = Fe, Ru, Os), employing the nucleus-independent chemical shift approach. The through-space shieldings were visualized as a contour plot of iso-chemical shielding surfaces, and were applied to quantify the overall anisotropic effect of the carbonyl groups, as well as to identify the influence of the transition metal on the scopes of the corresponding anisotropy cones. The shielding surfaces show that the anisotropic effect of the carbonyl groups at equatorial positions changes depending on the metal. This effect was associated with pi-backdonation from the metal to the carbonyl groups in that position, in agreement with geometric data as well as calculated NMR parameters. Therefore, visualization of the through-space NMR shieldings of trinuclear metal-carbonyl compounds of group 8 is able to reflect the distinct arrangements of the carbonyl groups in these organometallic compounds.

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Author:Martha T. de Araujo, Eluzir P. Chacon, José W. de M. Carneiro, Andreas Koch, Erich Kleinpeter
Document Type:Article
Year of first Publication:2010
Year of Completion:2010
Release Date:2017/03/25
Source:Journal of molecular modeling. - ISSN 1610-2940. - 16 (2010), 8, S. 1415 - 1420
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert