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 | |
| Publication status | Published - 2012 Mar 21 |
| Externally published | Yes |
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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
}
TY - JOUR
T1 - Experimental electron density of sumanene, a bowl-shaped fullerene fragment; Comparison with the related corannulene hydrocarbon
AU - Mebs, Stefan
AU - Weber, Manuela
AU - Luger, Peter
AU - Schmidt, Bernd M.
AU - Sakurai, Hidehiro
AU - Higashibayashi, Shuhei
AU - Onogi, Satoru
AU - Lentz, Dieter
PY - 2012/3/21
Y1 - 2012/3/21
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84857560583&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84857560583&partnerID=8YFLogxK
U2 - 10.1039/c2ob07040e
DO - 10.1039/c2ob07040e
M3 - Review article
VL - 10
SP - 2218
EP - 2222
JO - Organic and Biomolecular Chemistry
JF - Organic and Biomolecular Chemistry
SN - 1477-0520
IS - 11
ER -