Crystal and molecular structures and experimentally determined charge densities of fluorinated ethenes.
Crystals of various fluorinated ethenes were grown by in situ crystallization from their melts on a diffractometer, allowing the structures of tetrafluoroethene (C2F4), trifluoroethene (C2HF)3, 1,1-difluoroethene (C2H2F2), (E)-1,2-difluoroethene (C2H2F2), and (Z)-1,2-difluoroethene (C2H2F2) to be determined by X-ray crystallography. Unexpectedly, the C=C bond lengths show only small variations arising from fluorine substitution. These findings are supported by ab initio calculations at a DFT level of theory and the results of topological analyses of the experimentally determined and theoretically calculated charge densities.
Lentz
Dieter
D
Institut für Chemie--Anorganische und Analytische Chemie, Freie Universität Berlin, Germany. lentz@chemie.fu-berlin.de <lentz@chemie.fu-berlin.de>
Bach
Ansgar
A
Buschmann
Jürgen
J
Luger
Peter
P
Messerschmidt
Marc
M