The structure of 1-thia-closo-decaborane(9), 1-SB9H9, as determined by microwave spectroscopy and quantum chemical calculations.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F02%3A50023018" target="_blank" >RIV/61388980:_____/02:50023018 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
The structure of 1-thia-closo-decaborane(9), 1-SB9H9, as determined by microwave spectroscopy and quantum chemical calculations.
Original language description
The microwave spectrum of 1-thia-closo-decaborane(9), 1-SB9H9, has been investigated in the 12-61 GHz spectral region. The molecule has C-4v symmetry. The spectra of five isotopomers have been assigned, and a precise substitution structure of the non-hydrogen atoms has been determined. It was found that the axial sulfur atom causes a substantial expansion of the 134 belt adjacent to sulfur and hence leads to a significant distortion from a regular bicapped square antiprismatic structure. The experimental work has been supplemented by high-level ab initio (MP2/6-311G**) and density functional theory calculations (B3LYP/6-311G** and B3LYP/cc-pVTZ). The agreement between the substitution structure and the two DFT calculations is very good in each case. The agreement is considerably poorer for the MP2/6-311G** calculations, particularly for the sulfur-boron bond length.
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/LN00A028" target="_blank" >LN00A028: New inorganic compounds and advanced materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganic Chemistry
ISSN
0020-1669
e-ISSN
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Volume of the periodical
41
Issue of the periodical within the volume
17
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
4574-4578
UT code for WoS article
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EID of the result in the Scopus database
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