Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas 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_____%2F11%3A00372315" target="_blank" >RIV/61388980:_____/11:00372315 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c1dt10053j" target="_blank" >http://dx.doi.org/10.1039/c1dt10053j</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c1dt10053j" target="_blank" >10.1039/c1dt10053j</a>
Alternative languages
Result language
angličtina
Original language name
Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods
Original language description
The molecular structure of 1-thia-closo-decaborane(9), 1-SB(9)H(9), has been determined by the concerted use of gas electron diffraction and quantum-chemical calculations. Assuming C(4v) symmetry, the cage structure was distorted from a symmetrically bicapped square antiprism (D(4d) symmetry) mainly through substantial expansion of the tetragonal belt of boron atoms adjacent to sulfur. The S-B and (B-B)(mean) distances are well determined with r(h1) = 193.86(14) and 182.14(8) pm, respectively. Geometrical parameters calculated using the MP2(full)/6-311++G** method and at levels reported earlier [MP2(full)/6-311G**, B3LYP/6-311G** and B3LYP/cc-pVQZ], as well as calculated vibrational amplitudes and (11)B NMR chemical shifts, are in good agreement with the experimental findings. In particular, the so-called antipodal chemical shift of apical B(10) (71.8 ppm) is reproduced well by the GIAO-MP2 calculations and its large magnitude is schematically accounted for, as is the analogous antipod
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/LC523" target="_blank" >LC523: Perspective inorganic materials</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
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
40
Issue of the periodical within the volume
21
Country of publishing house
GB - UNITED KINGDOM
Number of pages
4
Pages from-to
5734-5737
UT code for WoS article
000290869400013
EID of the result in the Scopus database
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