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 languageEnglish
Pages (from-to)2218-2222
Number of pages5
JournalOrganic and Biomolecular Chemistry
Volume10
Issue number11
DOIs
Publication statusPublished - 2012 Mar 21
Externally publishedYes

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Fullerenes
Hydrocarbons
fullerenes
Carrier concentration
hydrocarbons
fragments
Electrons
Molecules
crystal lattices
Crystal lattices
density distribution
molecules
X rays
high resolution
X-Rays
electrons
x rays
corannulene
sumanene

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Biochemistry

Cite this

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

Mebs, S, Weber, M, Luger, P, Schmidt, BM, 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, vol. 10, no. 11, pp. 2218-2222. https://doi.org/10.1039/c2ob07040e
Mebs S, Weber M, Luger P, Schmidt BM, Sakurai H, Higashibayashi S et al. Experimental electron density of sumanene, a bowl-shaped fullerene fragment; Comparison with the related corannulene hydrocarbon. Organic and Biomolecular Chemistry. 2012 Mar 21;10(11):2218-2222. https://doi.org/10.1039/c2ob07040e
Mebs, Stefan ; Weber, Manuela ; Luger, Peter ; Schmidt, Bernd M. ; Sakurai, Hidehiro ; Higashibayashi, Shuhei ; Onogi, Satoru ; Lentz, Dieter. / Experimental electron density of sumanene, a bowl-shaped fullerene fragment; Comparison with the related corannulene hydrocarbon. In: Organic and Biomolecular Chemistry. 2012 ; Vol. 10, No. 11. pp. 2218-2222.
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