By the same authors

From the same journal

From the same journal

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

Research output: Contribution to journalArticle

Full text download(s)

Published copy (DOI)

Author(s)

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

Department/unit(s)

Publication details

JournalDalton Transactions
DatePublished - 8 Jun 2015
Volume44
Number of pages8
Pages (from-to)11819-11826
Original languageEnglish

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]-.

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 details

Discover related content

Find related publications, people, projects, datasets and more using interactive charts.

View graph of relations