期刊
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
卷 -, 期 36, 页码 5847-5855出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejic.201501029
关键词
Metallacarboranes; Boron; Cobalt; Carboranes; Electron density; Electronic structure; Density functional calculations; Multicenter bonding
资金
- Council of the President of the Russian Federation [MK-5181.2013.3, MD-3589.2014.3]
An experimentally based and theoretical electron density study of the title compound has been carried out, giving the first experimental description for the two types of bonding: between the transition metal (i.e., Co) and the dicarbollide dianions that occurs through the open C2B3 face of the nido-carborane and between the anionic commo cluster (i.e., Cobdc) and the transition metal (i.e., Cu) involving three unique (B-H)(3)Cu bonds. The Codicarbollide and CuCobdc bonds are shown to have a multicenter character, whereas direct CoCu interaction is found to be absent. The effect of the [Cu(PPH3)](+) association with the Cobdc anion on the Codicarbollide bonding is discussed. The description of intramolecular Codicarbollide and intermolecular B-HH-C connectivity in terms of the Hirshfeld approach and Voronoi tessellation is compared with the QTAIM results to confirm their qualitative and semiquantitative similarity.
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