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

文献情報

出版日 2002-12-17

DOI 10.1039/B208704A

インパクトファクター 3.876

著者

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

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要旨

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.

掲載誌

Organic & Biomolecular Chemistry

CiteScore: 3.4

自己引用率: 10.3%

年間論文数: 1041

Organic & Biomolecular Chemistry (OBC) publishes original and high impact research and reviews in organic chemistry. We welcome research that shows new or significantly improved protocols or methodologies in total synthesis, synthetic methodology or physical and theoretical organic chemistry as well as research that shows a significant advance in the organic chemistry or molecular design aspects of chemical biology, catalysis, supramolecular and macromolecular chemistry, theoretical chemistry, mechanism-oriented physical organic chemistry, medicinal chemistry or natural products. Articles published in the journal should report new work which makes a highly-significant impact in the field. Routine and incremental work is generally not suitable for publication in the journal. More details about key areas of our scope are below. In all cases authors should include in their article clear rationale for why their research has been carried out.

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

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