The gaseous structure of closo-9,12-(SH)2-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods

D.A. Wann, P.D. Lane, H.E. Robertson, T. Baše, D. Hnyk

Research output: Contribution to journalArticlepeer-review


The molecular structure of closo-9,12-(SH)2-1,2-C2B10H10 has been determined by the concerted use of quantum chemical calculations and gas electron diffraction (GED). For the purposes of GED, the architecture of the carbaborane cage was simplified to allow it to have C2v symmetry, while the positioning of the thiol groups means that the molecule had overall C1 symmetry. The accuracy of the experimental structure, as well as that calculated at the MP2(full)/6-311++G(3df,3pd) level, has been gauged by comparison of experimental 11B NMR chemical shifts with those calculated using gauge-invariant atomic orbitals (GIAO) methods. The inclusion of electron correlation in the magnetic property calculations (GIAO-MP2) gave superior results to those carried out using GIAO-HF. The electronic structure of this derivative, with respect to its directional interaction with a metal surface, is outlined.

Original languageEnglish
Pages (from-to)12015-12019
JournalDalton Transactions
Issue number33
Publication statusPublished - 2013

Bibliographical note

Export Date: 1 October 2013

Source: Scopus


doi: 10.1039/c3dt51393a

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:

Funding Details: EP/F037317, EPSRC, Engineering and Physical Sciences Research Council

Funding Details: EP/I004122, EPSRC, Engineering and Physical Sciences Research Council

Funding Details: P208/10/2269, Czech Science Foundation

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  • Atomic orbital
  • Directional interactions
  • Gas electron diffraction
  • Gold surfaces
  • Metal surfaces
  • NMR chemical shifts
  • Quantum chemical calculations
  • Thiol groups
  • Electron diffraction
  • Electronic structure
  • Quantum chemistry
  • Orbital calculations

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