Armstrong, David R. and Fox, Mark A. and Wade, Ken (2012) 'Carboranes as model hypercarbon systems; structural and bonding patterns in selected isoelectronic closo-borane and carborane systems; [BnHn](2-), [1-CBn-1Hn](-) and 1,n-C2Bn-2Hn (n=5, 6, 7, 10 or 12).', Journal of organometallic chemistry., 721 . pp. 130-136.
Computations have been carried out on the title boranes and carboranes, model hypercarbon cluster systems chosen to explore how effectively an individual carbon atom, whilst bonding by a normal 2-electron 2-centre bond to an exo-hydrogen atom, can also bond to sets of three, four or five equivalent boron atoms within a series of carborane clusters which have carbon atoms in axial sites of C3v, C4v or C5v local symmetry. The calculated interatomic distances and bond orders and CH and BH group charges are reported, and the manner in which the introduction of CH units to replace BH− units in closo-borane cages perturbs the distribution of the skeletal electrons in these clusters is discussed.
|Keywords:||Clusters, Calculations, Carboranes, Boron.|
|Full text:||(AM) Accepted Manuscript|
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|Publisher Web site:||http://dx.doi.org/10.1016/j.jorganchem.2012.07.047|
|Publisher statement:||NOTICE: this is the author’s version of a work that was accepted for publication in Journal of organometallic chemistry. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of organometallic chemistry, 721, 2012, 10.1016/j.jorganchem.2012.07.047|
|Record Created:||01 Jul 2014 10:35|
|Last Modified:||03 Jul 2014 14:15|
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