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

Overgaard, Jacob, Platts, James Alexis ORCID: https://orcid.org/0000-0002-1008-6595 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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Abstract

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) Chemistry
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:	18 Oct 2022 13:21
URI:	https://orca.cardiff.ac.uk/id/eprint/13580

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