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Experimental and theoretical charge-density study of a tetranuclear cobalt carbonyl complex

Overgaard, Jacob, Platts, James Alexis and Iversen, Bo B. 2009. Experimental and theoretical charge-density study of a tetranuclear cobalt carbonyl complex. Acta Crystallographica Section B Structural Science 65 (6) , pp. 715-723. 10.1107/S0108768109045091

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Details of the complex bonding environment present in the molecular centre of an alkyne-bridged dicobalt complex have been examined using a combination of experimental and theoretical charge-density modelling for two compounds which share a central Co2C2 tetrahedral moiety as their common motif. Topological analysis of the experimental electron density illustrates the problem of separating the Co-C bond-critical points (b.c.p.s) from the intervening ring-critical point (r.c.p.), due largely to the flat nature of the electron density in the CoC2 triangles. Such a separation of critical points is immediately obtained from a topological analysis of the theoretical electron density as well as from the multipole-projected theoretical density; however, the addition of random noise to the theoretical structure factors prior to multipole modelling leads to a failure in consistently distinguishing two b.c.p.s and one r.c.p. in such close proximity within the particular environment of this Co2C2 centre.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: single-crystal X-ray diffraction; charge-density distribution; topological analysis; theoretical structure factors
Publisher: International Union of Crystallography
ISSN: 0108-7681
Last Modified: 04 Jun 2017 02:54

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