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

Stefan Mebs; Manuela Weber; Peter Luger; Bernd M. Schmidt; Hidehiro Sakurai; Shuhei Higashibayashi; Satoru Onogi; Dieter Lentz

doi:10.1039/c2ob07040e

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

Stefan Mebs, Manuela Weber, Peter Luger, Bernd M. Schmidt, Hidehiro Sakurai, Shuhei Higashibayashi, Satoru Onogi, Dieter Lentz

Research output: Contribution to journal › Review article

44 Citations (Scopus)

Abstract

The experimental electron density of sumanene, C ₂₁H 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.

Original language	English
Pages (from-to)	2218-2222
Number of pages	5
Journal	Organic and Biomolecular Chemistry
Volume	10
Issue number	11
DOIs	https://doi.org/10.1039/c2ob07040e
Publication status	Published - 2012 Mar 21
Externally published	Yes

ASJC Scopus subject areas

Biochemistry
Physical and Theoretical Chemistry
Organic Chemistry

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Mebs, S., Weber, M., Luger, P., Schmidt, B. M., Sakurai, H., Higashibayashi, S., Onogi, S., & Lentz, D. (2012). Experimental electron density of sumanene, a bowl-shaped fullerene fragment; Comparison with the related corannulene hydrocarbon. Organic and Biomolecular Chemistry, 10(11), 2218-2222. https://doi.org/10.1039/c2ob07040e

Experimental electron density of sumanene, a bowl-shaped fullerene fragment; Comparison with the related corannulene hydrocarbon. / Mebs, Stefan; Weber, Manuela; Luger, Peter; Schmidt, Bernd M.; Sakurai, Hidehiro; Higashibayashi, Shuhei; Onogi, Satoru; Lentz, Dieter.

In: Organic and Biomolecular Chemistry, Vol. 10, No. 11, 21.03.2012, p. 2218-2222.

Research output: Contribution to journal › Review article

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abstract = "The experimental electron density of sumanene, C 21H 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 {\AA} 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.",

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