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Royal Society of Chemistry, Organic and Biomolecular Chemistry, 11(10), p. 2218

DOI: 10.1039/c2ob07040e

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Experimental electron density of sumanene, a bowl-shaped fullerene fragment; Comparison with the related corannulene hydrocarbon

Journal article published in 2012 by Stefan Mebs, Manuela Weber, Peter Luger, Bernd M. Schmidt ORCID, Hidehiro Sakurai, Shuhei Higashibayashi, Satoru Onogi, Dieter Lentz
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This paper is available in a repository.

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Abstract

The experimental electron density of sumanene, C(21)H(12), was extracted from a high resolution X-ray data set measured at 100 K and topologically analyzed. In addition to bond topological and atomic properties, information about the density distribution between adjacent molecules, which show close C···C approaches of ~3.4 Å within the columnar π-stacks in the crystal lattice, are discussed. A comparison is made with the electron density of the related corannulene molecule based also on the analysis of Electron Localizability Indicator (ELI-D) calculations.