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Title: Cationic π-Stacking Columns of Coronene Molecules with Fully Charged and Charge-Disproportionated States
Authors: Yoshida, Yukihiro  kyouindb  KAKEN_id
Isomura, Kazuhide
Maesato, Mitsuhiko  kyouindb  KAKEN_id  orcid (unconfirmed)
Koretsune, Takashi
Nakano, Yoshiaki  kyouindb  KAKEN_id  orcid (unconfirmed)
Yamochi, Hideki  kyouindb  KAKEN_id  orcid (unconfirmed)
Kishida, Hideo
Saito, Gunzi
Author's alias: 中野, 義明
Issue Date: 8-Sep-2016
Publisher: American Chemical Society (ACS)
Journal title: Crystal Growth & Design
Volume: 16
Issue: 10
Start page: 5994
End page: 6000
Abstract: Electrochemical oxidation of a polycyclic aromatic hydrocarbon, coronene, with D6h symmetry in the presence of tetrahedral GaCl4– anions gave two cation salts, (coronene)(GaCl4) (1) and (coronene)5(GaCl4)2 (2), with unprecedented charge arrangements. Salt 1 involves π-stacking columns in a zigzag manner, which are composed of the crystallographically equivalent coronene monocations. First-principle calculations revealed that the dimerization of coronene cations gives rise to a band gap opening at the Fermi level, and thus, semiconducting behavior. On the other hand, in salt 2, two crystallographically independent coronene molecules (A and B) form π-stacking columns with an AABB repeating unit, which are flanked by another coronene molecule (C). The crystallographic features, such as interplanar distances and in-plane molecular distortions arising from the Jahn–Teller effect, as well as the first-principle calculations, strongly suggested the emergence of charge disproportionation within the π-stacking columns. As in the case of 1, the calculated band structure exhibits a band gap opening at the Fermi level, which corresponds to the observed semiconducting behavior.
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in 'Crystal Growth & Design', copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
The full-text file will be made open to the public on 8 September 2017 in accordance with publisher's 'Terms and Conditions for Self-Archiving'.
This is not the published version. Please cite only the published version.
DOI(Published Version): 10.1021/acs.cgd.6b01039
Appears in Collections:Journal Articles

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