Structures of, and related consequences of deprotonation on, Two Cs-symmetric arachno nine-vertex heteroboranes, 4,6-X2B7H9 (X = CH2; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR

D.A. Wann, P.D. Lane, H.E. Robertson, J. Holub, D. Hnyk

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Gas-phase structure determinations have been performed for arachno-4,6-(CH2)2B7H9 and arachno-4,6-S2B7H9 by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental 11B NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental δ(11B) NMR was found to be consistently good for all four species investigated.

Original languageEnglish
Pages (from-to)4502-4508
JournalInorganic Chemistry
Issue number8
Publication statusPublished - 15 Apr 2013

Bibliographical note

Export Date: 1 October 2013

Source: Scopus


doi: 10.1021/ic302776d

Language of Original Document: English

Correspondence Address: Wann, D.A.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email: [email protected]

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