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
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F13%3A00421785" target="_blank" >RIV/61388980:_____/13:00421785 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c3dt51393a" target="_blank" >http://dx.doi.org/10.1039/c3dt51393a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c3dt51393a" target="_blank" >10.1039/c3dt51393a</a>
Alternative languages
Result language
angličtina
Original language name
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
Original language description
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 bycomparison 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 carriedout using GIAO-HF. The electronic structure of this derivative, with respect to its directional interaction with a metal surface, is outlined.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CA - Inorganic chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GAP208%2F10%2F2269" target="_blank" >GAP208/10/2269: Development and structural characterization of possible precursors of boron nanotubes based on linked icosahedra. Shared icosahedra through a metal.</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Dalton Transactions
ISSN
1477-9226
e-ISSN
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Volume of the periodical
42
Issue of the periodical within the volume
33
Country of publishing house
GB - UNITED KINGDOM
Number of pages
5
Pages from-to
12015-12019
UT code for WoS article
000322525100028
EID of the result in the Scopus database
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