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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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název 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 Tvůrce(i) 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, ORCIDZdroj.dok. Dalton Transactions. - : Royal Society of Chemistry - ISSN 1477-9226
Roč. 42, č. 33 (2013), s. 12015-12019Poč.str. 5 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova AB-INITIO CALCULATIONS ; GAUSSIAN-BASIS SETS ; CORRELATED MOLECULAR CALCULATIONS ; THERMOCHEMISTRY ; CARBABORANES Vědní obor RIV CA - Anorganická chemie CEP GAP208/10/2269 GA ČR - Grantová agentura ČR Institucionální podpora UACH-T - RVO:61388980 UT WOS 000322525100028 EID SCOPUS 84881183205 DOI 10.1039/c3dt51393a Anotace 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. Pracoviště Ústav anorganické chemie Kontakt Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Rok sběru 2014
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