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 journalReview 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

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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