The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F16%3A33157031" target="_blank" >RIV/61989592:15310/16:33157031 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/16:00458449 RIV/00216275:25310/16:39901655
Result on the web
<a href="http://pubs.rsc.org/en/content/articlehtml/2016/dt/c5dt04381f" target="_blank" >http://pubs.rsc.org/en/content/articlehtml/2016/dt/c5dt04381f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c5dt04381f" target="_blank" >10.1039/c5dt04381f</a>

Result language
angličtina
Original language name
The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations
Original language description
The non-planarity of the benzene moiety in the crystal of a chelated bismuth(III) heteroboroxine complex was not supported by DFT-D quantum chemical calculations. The observed bent structure of benzene is in fact a superimposition (thermal average) of the ensemble of thermally populated benzene structures in the complex studied.
Czech name
—
Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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