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

Acta Crystallographica. Section B, Structural Science
Jacob OvergaardBo B Iversen

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 Co(2)C(2) 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 CoC(2) 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 Co(2)C(2) centre.

Citations

Feb 11, 2015·The Journal of Physical Chemistry. a·Davide TianaA Martín Pendás
Oct 3, 2015·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Anna V VologzhaninaIgor L Eremenko
Nov 11, 2014·Inorganic Chemistry·Lai-Chin WuBo B Iversen
Apr 7, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Karikkeeriyil NijeshPattiyil Parameswaran
Apr 21, 2011·Physical Chemistry Chemical Physics : PCCP·Radosław KamińskiKrzysztof Woźniak
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Kunal Kumar JhaPaulina Maria Dominiak
Sep 14, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Hazel A SparkesJudith A K Howard

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