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

In: Dalton Transactions, Vol. 44, 08.06.2015, p. 11819-11826.

Research output: Contribution to journalArticle

Harvard

Nunes, JPF, Holub, J, Rankin, DWH, Wann, DA & Hnyk, D 2015, 'A computational analysis of the apparent nido vs. hypho conflict: are we dealing with six- or eight-vertex open-face diheteroboranes?', Dalton Transactions, vol. 44, pp. 11819-11826. https://doi.org/10.1039/c5dt01460c

APA

Nunes, J. P. F., Holub, J., Rankin, D. W. H., Wann, D. A., & Hnyk, D. (2015). A computational analysis of the apparent nido vs. hypho conflict: are we dealing with six- or eight-vertex open-face diheteroboranes? Dalton Transactions, 44, 11819-11826. https://doi.org/10.1039/c5dt01460c

Vancouver

Nunes JPF, Holub J, Rankin DWH, Wann DA, Hnyk D. A computational analysis of the apparent nido vs. hypho conflict: are we dealing with six- or eight-vertex open-face diheteroboranes? Dalton Transactions. 2015 Jun 8;44:11819-11826. https://doi.org/10.1039/c5dt01460c

Author

Nunes, João Pedro F ; Holub, Josef ; Rankin, David W H ; Wann, Derek A ; Hnyk, Drahomír. / A computational analysis of the apparent nido vs. hypho conflict : are we dealing with six- or eight-vertex open-face diheteroboranes?. In: Dalton Transactions. 2015 ; Vol. 44. pp. 11819-11826.

Bibtex - Download

@article{0cfc9478ba494759ae54bb761c69444e,
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 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",
note = "Date of Acceptance: 02/06/2015. {\circledC} Royal Society of Chemistry 2015. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details",
year = "2015",
month = "6",
day = "8",
doi = "10.1039/c5dt01460c",
language = "English",
volume = "44",
pages = "11819--11826",
journal = "Dalton Transactions",
issn = "1477-9234",
publisher = "Royal Society of Chemistry",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - A computational analysis of the apparent nido vs. hypho conflict

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

N1 - Date of Acceptance: 02/06/2015. © Royal Society of Chemistry 2015. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details

PY - 2015/6/8

Y1 - 2015/6/8

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 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 can be considered to be correctly termed hypho-7,8-[S2B6H9]-.

U2 - 10.1039/c5dt01460c

DO - 10.1039/c5dt01460c

M3 - Article

VL - 44

SP - 11819

EP - 11826

JO - Dalton Transactions

JF - Dalton Transactions

SN - 1477-9234

ER -