Projects per year
Abstract
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 language | English |
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Pages (from-to) | 12015-12019 |
Journal | Dalton Transactions |
Volume | 42 |
Issue number | 33 |
DOIs | |
Publication status | Published - 2013 |
Bibliographical note
Export Date: 1 October 2013Source: Scopus
CODEN: DTARA
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: [email protected]
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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Keywords
- 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
Projects
- 1 Finished
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TRED: Towards molecular movies:exploring reaction dynamics using electron diffraction
1/09/13 → 31/07/15
Project: Research project (funded) › Research