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
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
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
Popis výsledku v původním jazyce
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
Název v anglickém jazyce
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
Popis výsledku anglicky
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
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CA - Anorganická chemie
OECD FORD obor
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Návaznosti výsledku
Projekt
<a href="/cs/project/LC523" target="_blank" >LC523: Perspektivní anorganické materiály</a><br>
Návaznosti
Z - Vyzkumny zamer (s odkazem do CEZ)
Ostatní
Rok uplatnění
2011
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Dalton Transactions
ISSN
1477-9226
e-ISSN
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Svazek periodika
40
Číslo periodika v rámci svazku
21
Stát vydavatele periodika
GB - Spojené království Velké Británie a Severního Irska
Počet stran výsledku
4
Strana od-do
5734-5737
Kód UT WoS článku
000290869400013
EID výsledku v databázi Scopus
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