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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
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SYSNO ASEP 0421785 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title 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 Author(s) Wann, D. A. (GB)
Lane, P. D. (GB)
Robertson, H. E. (GB)
Baše, Tomáš (UACH-T) RID, SAI, ORCID
Hnyk, Drahomír (UACH-T) SAI, RID, ORCIDSource Title Dalton Transactions. - : Royal Society of Chemistry - ISSN 1477-9226
Roč. 42, č. 33 (2013), s. 12015-12019Number of pages 5 s. Language eng - English Country GB - United Kingdom Keywords AB-INITIO CALCULATIONS ; GAUSSIAN-BASIS SETS ; CORRELATED MOLECULAR CALCULATIONS ; THERMOCHEMISTRY ; CARBABORANES Subject RIV CA - Inorganic Chemistry R&D Projects GAP208/10/2269 GA ČR - Czech Science Foundation (CSF) Institutional support UACH-T - RVO:61388980 UT WOS 000322525100028 EID SCOPUS 84881183205 DOI 10.1039/c3dt51393a Annotation 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 C-2v symmetry, while the positioning of the thiol groups means that the molecule had overall C-1 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 B-11 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. Workplace Institute of Inorganic Chemistry Contact Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Year of Publishing 2014
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