Structure and charge density studies on 1,1-difluoroallene and tetrafluoroallene
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P. Luger
Single crystals of 1,1-difluoroallene and tetrafluoroallene (mp 136 K and 108 K) were grown in situ on a four-circle diffractometer from the liquid substance in a cold N2 gas stream. The crystal and molecular structures of the two compounds were determined by X-ray crystallography at 95(2) and 100(2) K, respectively. The molecule of 1,1-difluoroallene has an almost linear C=C=C framework, while for tetrafluoroallene exact linearity is provided by the 222 crystallographic site symmetry. In agreement with theoretical calculations, the C=C bond lengths decrease with increasing number of fluorine substituents. For difluoroallene a collection of high order data (sinθ/λmax = 1.0 Å–1) was possible allowing for the determination of its charge density. The topological analysis of this function was performed and the results were compared to those obtained by quantum-chemical calculations.
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Artikel in diesem Heft
- Diffuse scattering in quaternary single crystals in the system Zr-Y-O-N
- Surprises in diffuse scattering
- Crystal-chemical characterization of mixed-valent indium chalcogenides by X-ray absorption spectroscopy (EXAFS)
- Pressure effects on the structure of lyotropic lipid mesophases and model biomembrane systems
- The crystal structure of Cu2.31TeS0.32 - a condensed cluster compound
- Bis (3-hydroximinobut-2-one thiosemicarbazone) nickel(II) chloride monohydrate – a complex with NiN4S2 chromophore: a crystallographic evidence of packing stabilisation by two kinds of four fold H-bonded chloride ions
- Structure and charge density studies on 1,1-difluoroallene and tetrafluoroallene
