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

João Pedro F Nunes; Josef Holub; David W H Rankin; Derek A. Wann; Drahomír Hnyk

doi:10.1039/c5dt01460c

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

João Pedro F Nunes, Josef Holub, David W H Rankin, Derek A. Wann^*, Drahomír Hnyk

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract / Description of output

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]^-.

Original language	English
Pages (from-to)	11819-11826
Number of pages	8
Journal	Dalton Transactions
Volume	44
Issue number	26
DOIs	https://doi.org/10.1039/c5dt01460c
Publication status	Published - 14 Jul 2015

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@article{24d5730331aa4b7bbe4348d109414729,

title = "A computational analysis of the apparent nido vs. hypho conflict: Are we dealing with six- or eight-vertex open-face diheteroboranes?",

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]-.",

author = "Nunes, {Jo{\~a}o Pedro F} and Josef Holub and Rankin, {David W H} and Wann, {Derek A.} and Drahom{\'i}r Hnyk",

year = "2015",

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language = "English",

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T2 - Are we dealing with six- or eight-vertex open-face diheteroboranes?

AU - Nunes, João Pedro F

AU - Holub, Josef

AU - Rankin, David W H

AU - Wann, Derek A.

AU - Hnyk, Drahomír

PY - 2015/7/14

Y1 - 2015/7/14

N2 - 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]-.

AB - 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]-.

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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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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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