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Issue 26, 2015
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A computational analysis of the apparent nido vs. hypho conflict: are we dealing with six- or eight-vertex open-face diheteroboranes?

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Abstract

A series of computational studies have been undertaken to investigate the electronic structures and bonding schemes for six hetero-substituted borane cages, all of which have been presented in the literature as potential hypho structures. The six species are hypho-7,8-[C2B6H13] (1a), hypho-7,8-[CSB6H11] (1b), hypho-7,8-[S2B6H9] (1c), hypho-7,8-[NSB6H11] (1d), exo-7-Me-hypho-7,8-[NCB6H12] (1e), and endo-7-Me-hypho-7,8-[NCB6H12] (1f) and the so-called mno rule has been applied to each of them. As no structural data are known for the carbathia-, azathia-, and dithiahexaboranes, we have also applied the ab initio/GIAO/NMR structural tool for 1b–1d, with 1c having been prepared for this purpose. We conclude that an mno count of 10 means that 1a, 1b, 1d, 1e, and 1f should be termed pseudo-nido or pseudo-hypho. Only 1c can be considered to be correctly termed hypho-7,8-[S2B6H9].

Graphical abstract: A computational analysis of the apparent nido vs. hypho conflict: are we dealing with six- or eight-vertex open-face diheteroboranes?

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Publication details

The article was received on 17 Apr 2015, accepted on 02 Jun 2015 and first published on 08 Jun 2015


Article type: Paper
DOI: 10.1039/C5DT01460C
Citation: Dalton Trans., 2015,44, 11819-11826
  • Open access: Creative Commons BY license
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    A computational analysis of the apparent nido vs. hypho conflict: are we dealing with six- or eight-vertex open-face diheteroboranes?

    J. P. F. Nunes, J. Holub, D. W. H. Rankin, D. A. Wann and D. Hnyk, Dalton Trans., 2015, 44, 11819
    DOI: 10.1039/C5DT01460C

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