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Crystal and Molecular Structures and Experimentally Determined Charge Densities of Fluorinated Ethenes
Author(s) -
Lentz Dieter,
Bach Ansgar,
Buschmann Jürgen,
Luger Peter,
Messerschmidt Marc
Publication year - 2004
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200400223
Subject(s) - diffractometer , crystallography , bond length , crystallization , fluorine , ab initio , ab initio quantum chemistry methods , charge (physics) , crystal (programming language) , charge density , crystal structure , chemistry , density functional theory , materials science , molecule , computational chemistry , physics , organic chemistry , quantum mechanics , computer science , programming language
Crystals of various fluorinated ethenes were grown by in situ crystallization from their melts on a diffractometer, allowing the structures of tetrafluoroethene (C 2 F 4 ), trifluoroethene (C 2 HF) 3 , 1,1‐difluoroethene (C 2 H 2 F 2 ), ( E )‐1,2‐difluoroethene (C 2 H 2 F 2 ), and ( Z )‐1,2‐difluoroethene (C 2 H 2 F 2 ) to be determined by X‐ray crystallography. Unexpectedly, the CC 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.
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