Crystal and molecular structures and experimentally determined charge densities of fluorinated ethenes

Dieter Lentz, Ansgar Bach, Jürgen Buschmann, Peter Luger, Marc Messerschmidt

Research output: Contribution to journalArticle

26 Scopus citations

Abstract

Crystals of various fluorinated ethenes were grown by in situ crystallization from their melts on a diffractometer, allowing the structures of tetrafluoroethene (C2F4), trifluoroethene (C 2HF)3, 1,1-difluoroethene (C2H 2F2), (E)-1,2-difluoroethene (C2H 2F2), and (Z)-1,2-difluoroethene (C2H 2F2) 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.

Original languageEnglish (US)
Pages (from-to)5059-5066
Number of pages8
JournalChemistry - A European Journal
Volume10
Issue number20
DOIs
StatePublished - Oct 11 2004
Externally publishedYes

Keywords

  • Charge density
  • Ethenes
  • Fluorinated ethenes
  • Fluorine
  • Solid-state structures
  • X-ray diffraction

ASJC Scopus subject areas

  • Catalysis
  • Organic Chemistry

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