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.
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.
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10 Prague 6, Czech Republic. hobza@uochb.cas.cz.
authors.forename: Jindřich
authors.initials: J
authors.lastname: Fanfrlík
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10 Prague 6, Czech Republic. hobza@uochb.cas.cz.
authors.forename: Robert
authors.initials: R
authors.lastname: Sedlak
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10 Prague 6, Czech Republic. hobza@uochb.cas.cz.
authors.forename: Adam
authors.initials: A
authors.lastname: Pecina
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10 Prague 6, Czech Republic. hobza@uochb.cas.cz.
authors.forename: Lubomír
authors.initials: L
authors.lastname: Rulíšek
authors.affiliation: Department of General and Inorganic Chemistry, Faculty of Chemical Technology, University of Pardubice, Studentská 573, CZ-532 10, Pardubice, Czech Republic. ales.ruzicka@upce.cz.
authors.forename: Libor
authors.initials: L
authors.lastname: Dostál
authors.affiliation: Institute of Inorganic Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology, Slovak University of Technology, SK-812 37 Bratislava, Slovakia.
authors.forename: Ján
authors.initials: J
authors.lastname: Moncóľ
authors.affiliation: Department of General and Inorganic Chemistry, Faculty of Chemical Technology, University of Pardubice, Studentská 573, CZ-532 10, Pardubice, Czech Republic. ales.ruzicka@upce.cz.
authors.forename: Aleš
authors.initials: A
authors.lastname: Růžička
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10 Prague 6, Czech Republic. hobza@uochb.cas.cz and Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University, 771 46 Olomouc, Czech Republic.
authors.forename: Pavel
authors.initials: P
authors.lastname: Hobza