Projects per year
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]-.
Original language | English |
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Pages (from-to) | 11819-11826 |
Number of pages | 8 |
Journal | Dalton Transactions |
Volume | 44 |
DOIs | |
Publication status | Published - 8 Jun 2015 |
Bibliographical note
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 detailsProjects
- 1 Finished
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TRED: Towards molecular movies:exploring reaction dynamics using electron diffraction
Wann, D. A. (Principal investigator)
1/09/13 → 31/07/15
Project: Research project (funded) › Research
Datasets
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Wann - Calculations on hypho boranes
Wann, D. A. (Creator), University of York, 2016
DOI: 10.15124/e017c860-7278-4f23-99d7-cfb56d671fbb
Dataset