論文

査読有り
2018年

Charge-transfer complexes based on C<inf>2v</inf>-symmetric benzo[ghi]perylene: Comparison of their dynamic and electronic properties with those of D<inf>6h</inf>-symmetric coronene

Materials Chemistry Frontiers
  • Yukihiro Yoshida
  • ,
  • Shunsuke Tango
  • ,
  • Kazuhide Isomura
  • ,
  • Yuto Nakamura
  • ,
  • Hideo Kishida
  • ,
  • Takashi Koretsune
  • ,
  • Masafumi Sakata
  • ,
  • Yoshiaki Nakano
  • ,
  • Hideki Yamochi
  • ,
  • Gunzi Saito

2
6
開始ページ
1165
終了ページ
1174
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1039/c8qm00112j

© The Royal Society of Chemistry and the Chinese Chemical Society 2018. 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 p-columns, whereas the alternating p-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 p-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 HOMO1 of bper is significantly larger than that of coronene, which is comparable to the intermolecular transfer integrals.

リンク情報
DOI
https://doi.org/10.1039/c8qm00112j
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85060039194&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85060039194&origin=inward
ID情報
  • DOI : 10.1039/c8qm00112j
  • eISSN : 2052-1537
  • SCOPUS ID : 85060039194

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