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

Org Biomol Chem. 2012 Mar 21;10(11):2218-22. doi: 10.1039/c2ob07040e. Epub 2012 Feb 14.

Abstract

The experimental electron density of sumanene, C(21)H(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.