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

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 stru...

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Published inDalton transactions : an international journal of inorganic chemistry Vol. 45; no. 2; pp. 462 - 465
Main Authors Fanfrlík, Jindřich, Sedlak, Robert, Pecina, Adam, Rulíšek, Lubomír, Dostál, Libor, Moncóľ, Ján, Růžička, Aleš, Hobza, Pavel
Format Journal Article
LanguageEnglish
Published England 01.01.2016
Subjects
Benzene
Crystals
Mathematical analysis
Molecular structure
Quantum chemistry
Quantum mechanics
X-rays
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Summary: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.
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ISSN:1477-9226
1477-9234
DOI:10.1039/c5dt04381f