Experimental electron density of sumanene, a bowl-shaped fullerene fragment; comparison with the related corannulene hydrocarbon
S Mebs, M Weber, P Luger, BM Schmidt… - Organic & …, 2012 - pubs.rsc.org
Organic & Biomolecular Chemistry, 2012•pubs.rsc.org
The experimental electron density of sumanene, C21H12, 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 …
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 …
The experimental electron density of sumanene, C21H12, 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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