Bulletin of the Korean Chemical Society

  • 제33권4호
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  • Pages.1213-1219
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  • 2012
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Theoretical Studies on 2-Hexylthieno[3,2-b]thiophene End-Capped Oligomers for Organic Semiconductor Materials

  • Park, Young-Hee (Department of Chemistry Education and Research Institute of Natural Science, Gyeongsang National University) ;
  • Kim, Yun-Hi (Department of Chemistry and Research Institute of Natural Science, Gyeongsang National University) ;
  • Kwon, Soon-Ki (School of Materials Science & Engineering and ERI, Gyeongsang National University) ;
  • Koo, In-Sun (Department of Chemistry Education and Research Institute of Natural Science, Gyeongsang National University) ;
  • Yang, Ki-Yull (Department of Chemistry Education and Research Institute of Natural Science, Gyeongsang National University)
  • 투고 : 2011.12.16
  • 심사 : 2012.01.05
  • 발행 : 2012.04.20
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초록

The reorganization energy and the spectroscopic properties of 2,6-bis(5'-hexyl-thieno[3,2-b]thiophene-2'- yl)naphthalene (DH-TNT) and 2,6-bis(5'-hexyl-thieno[3,2-b]thiophene-2'-yl)anthracene (DH-TAT), which are composed of an acene unit and alkylated thienothiophene on both sides, as organic materials for display devices were calculated and the results were compared with experimental values. The lower reorganization energy of the DH-TAT over the DH-TNT calculated by the density functional theory is attributed to a smaller vibrational distortion because of the heavier building block of DH-TAT, and it shows a good field effect performance over the DH-TNT. The calculated spectra and the other spectroscopic characteristic of the compounds are well consistent with those of observed results.

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