Experimental charge density of octafluoro-1,2-dimethylenecyclobutane: atomic volumes and charges in a perfluorinated hydrocarbon

Literature Information

Publication Date 2002-12-17
DOI 10.1039/B208704A
Impact Factor 3.876
Authors

Dieter Lentz, Mona Patzschke, Ansgar Bach, Stephan Scheins, Peter Luger


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Abstract

Octafluoro-1,2-dimethylenecyclobutane, mp. 238 K, was crystallized in situ on a SMART 1000-CCD diffractometer, and high order X-ray diffraction data were collected at 100 K for a charge density determination. A topological analysis was applied and a partitioning of the molecule into atomic regions making use of Bader's zero flux surfaces yielded atomic volumes and charges. Corresponding atomic properties were also derived theoretically from B3LYP/6-311++G(3df,3pd) wavefunctions. While for carbon the volumes and charges are largely dependent on their bonding environment, fluorine has an almost constant atomic volume around 16–17 Å3 and a charge between −0.6 and −0.7e, not only in the title compound, but also in two further perfluorinated hydrocarbons, of which the charge densities were determined earlier.

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Organic & Biomolecular Chemistry

Organic & Biomolecular Chemistry
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