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

0421785 - ÚACH 2014 RIV GB eng J - Journal Article
Wann, D. A. - Lane, P. D. - Robertson, H. E. - Baše, Tomáš - Hnyk, Drahomír
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.
Dalton Transactions. Roč. 42, č. 33 (2013), s. 12015-12019. ISSN 1477-9226. E-ISSN 1477-9234
R&D Projects: GA ČR GAP208/10/2269
Institutional support: RVO:61388980
Keywords : AB-INITIO CALCULATIONS * GAUSSIAN-BASIS SETS * CORRELATED MOLECULAR CALCULATIONS * THERMOCHEMISTRY * CARBABORANES
Subject RIV: CA - Inorganic Chemistry
Impact factor: 4.097, year: 2013

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.
Permanent Link: http://hdl.handle.net/11104/0228055