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.
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U2 - 10.1039/c2ob07040e
DO - 10.1039/c2ob07040e
M3 - Review article
C2 - 22331198
AN - SCOPUS:84857560583
VL - 10
SP - 2218
EP - 2222
JO - Organic and Biomolecular Chemistry
JF - Organic and Biomolecular Chemistry
SN - 1477-0520
IS - 11
ER -