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

Fanfrlík, Jindřich; Sedlák, Robert; Pecina, Adam; Rulíšek, Lubomír; Dostál, Libor; Moncóľ, Ján; Růžička, Aleš; Hobza, Pavel

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dc.contributor.author	Fanfrlík, Jindřich
dc.contributor.author	Sedlák, Robert
dc.contributor.author	Pecina, Adam
dc.contributor.author	Rulíšek, Lubomír
dc.contributor.author	Dostál, Libor
dc.contributor.author	Moncóľ, Ján
dc.contributor.author	Růžička, Aleš
dc.contributor.author	Hobza, Pavel
dc.date.accessioned	2016-03-03T10:39:18Z
dc.date.available	2016-03-03T10:39:18Z
dc.date.issued	2015-11-06
dc.identifier.issn	1477-9226
dc.identifier.uri	http://hdl.handle.net/10195/61953
dc.description.abstract	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.	cze
dc.format	p. 462-465	eng
dc.language.iso	eng
dc.publisher	Royal Society of Chemistry	eng
dc.relation.ispartof	Dalton Transactions. 2016, vol. 45, issue 2	eng
dc.rights	open access	eng
dc.rights	Attribution-NonCommercial 3.0 Czech Republic	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc/3.0/cz/	*
dc.title	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	eng
dc.type	Article	eng
dc.peerreviewed	yes	eng
dc.publicationstatus	published	eng
dc.identifier.doi	10.1039/C5DT04381F
dc.relation.publisherversion	http://pubs.rsc.org/en/content/articlelanding/2016/dt/c5dt04381f#!divAbstract
dc.identifier.wos	WOS:000367312900006
dc.identifier.scopus	2-s2.0-84952780176