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 language | English (US) |
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Pages (from-to) | 5059-5066 |
Number of pages | 8 |
Journal | Chemistry - A European Journal |
Volume | 10 |
Issue number | 20 |
DOIs | |
State | Published - Oct 11 2004 |
Externally published | Yes |
Keywords
- Charge density
- Ethenes
- Fluorinated ethenes
- Fluorine
- Solid-state structures
- X-ray diffraction
ASJC Scopus subject areas
- Catalysis
- Organic Chemistry