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Title: Charge-transfer complexes based on C₂v-symmetric benzo[ghi]perylene: comparison of their dynamic and electronic properties with those of D₆h-symmetric coronene
Authors: Yoshida, Yukihiro
Tango, Shunsuke
Isomura, Kazuhide
Nakamura, Yuto
Kishida, Hideo
Koretsune, Takashi
Sakata, Masafumi
Nakano, Yoshiaki  kyouindb  KAKEN_id  orcid (unconfirmed)
Yamochi, Hideki
Saito, Gunzi
Author's alias: 吉田, 幸大
中野, 義明
矢持, 秀起
Issue Date: 1-Jun-2018
Publisher: Royal Society of Chemistry (RSC)
Journal title: Materials Chemistry Frontiers
Volume: 2
Issue: 6
Start page: 1165
End page: 1174
Abstract: Single crystals of three neutral charge-transfer complexes and a cation radical salt based on a C₂v-symmetric polycyclic aromatic hydrocarbon, benzo[ghi]perylene (bper), were obtained. The 1 : 1 complex with 7, 7, 8, 8-tetracyanoquinodimethane (TCNQ) involves DA-type alternating π-columns, whereas the alternating π-columns in the 2 : 1 TCNQ complex are flanked by another bper molecule. The in-plane rotation of bper in the 1 : 1 complex was significantly suppressed compared with that of coronene in (coronene) (TCNQ), which is associated with the lower molecular symmetry of bper. Whereas the 3 : 1 TCNQ complex involves DDA-type alternating π-columns flanked by another bper molecule, bper molecules in the 3 : 1 cation radical salt with Mo₆O₁₉²⁻ have a columnar structure with a [101]-like charge-ordered pattern associated with intermolecular interactions in the bay region of bper. The dimerisation of charge-rich bper molecules results in an increased energy gap at the Fermi level, and consequently, semiconducting behaviour of the salt has a larger activation energy than that of the isostructural coronene salt in the partially charged state. The lower molecular symmetry of bper also affects the degeneracy of the frontier-orbitals; the energy difference between the HOMO and the HOMO−1 of bper is significantly larger than that of coronene, which is comparable to the intermolecular transfer integrals.
Rights: This is the accepted manuscript of the article, which has been published in final form at The full-text file will be made open to the public on 13 April 2019 in accordance with publisher's 'Terms and Conditions for Self-Archiving'. This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。
DOI(Published Version): 10.1039/c8qm00112j
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