|Title:||Cationic π-Stacking Columns of Coronene Molecules with Fully Charged and Charge-Disproportionated States|
|Authors:||Yoshida, Yukihiro |
Maesato, Mitsuhiko https://orcid.org/0000-0001-6675-0531 (unconfirmed)
Nakano, Yoshiaki https://orcid.org/0000-0003-3616-7286 (unconfirmed)
Yamochi, Hideki https://orcid.org/0000-0002-0127-6530 (unconfirmed)
|Author's alias:||中野, 義明|
|Publisher:||American Chemical Society (ACS)|
|Journal title:||Crystal Growth & Design|
|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 http://doi.org/10.1021/acs.cgd.6b01039.|
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|Appears in Collections:||Journal Articles|
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