Thiophene- and Selenophene-Based Heteroacenes: Combined Quantum Chemical DFT and Spectroscopic Raman and UV-Vis-NIR Study
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- 作者：Reyes Malavé ; Osuna ; Rocí ; o Ponce Ortiz ; Toshihiro Okamoto ; Yoshitake Suzuki ; Shigehiro Yamaguchi ; Ví ; ctor Herná ; ndez ; Juan Teodomiro Ló ; pez Navarrete
- 刊名：Journal of Physical Chemistry B
- 出版年：2007
- 出版时间：July 5, 2007
- 年：2007
- 卷：111
- 期：26
- 页码：7488 - 7496
- 全文大小：390K
- 年卷期：v.111,no.26(July 5, 2007)
- ISSN：1520-5207
文摘
In this article, we report the characterization of a series of thiophene- and selenophene-based heteroacenes,materials with potential applications in organic electronics. In contrast to the usual 
lpha.gif" BORDER=0>-oligothiophenes, theseannelated oligomers have a larger band gap than most semiconductors currently used in the fabrication oforganic field-effect transistors (OFETs) and therefore they are expected to be more stable in air. The synthesisof these fused-ring molecular materials was motivated by the notion that a more rigid and planar structureshould reduce defects (such as torsion about single bonds between lpha.gif" BORDER=0>-linked units or S-syn defects) and thusimprove 
-conjugation for better charge-carrier mobility. The conjugational properties of these heteroaceneshave been investigated by means of FT-Raman spectroscopy, revealing that -conjugation increases with theincreasing number of annelated rings. DFT and TDDFT quantum chemical calculations have been performed,at the B3LYP/6-31G** level, to assess information regarding the minimum-energy molecular structure,topologies, and absolute energies of the frontier molecular orbitals around the gap, vibrational normal modesrelated to the main Raman features, and vertical one-electron excitations giving rise to the main opticalabsorptions.
lpha.gif" BORDER=0>-oligothiophenes, theseannelated oligomers have a larger band gap than most semiconductors currently used in the fabrication oforganic field-effect transistors (OFETs) and therefore they are expected to be more stable in air. The synthesisof these fused-ring molecular materials was motivated by the notion that a more rigid and planar structureshould reduce defects (such as torsion about single bonds between lpha.gif" BORDER=0>-linked units or S-syn defects) and thusimprove -conjugation for better charge-carrier mobility. The conjugational properties of these heteroaceneshave been investigated by means of FT-Raman spectroscopy, revealing that -conjugation increases with theincreasing number of annelated rings. DFT and TDDFT quantum chemical calculations have been performed,at the B3LYP/6-31G** level, to assess information regarding the minimum-energy molecular structure,topologies, and absolute energies of the frontier molecular orbitals around the gap, vibrational normal modesrelated to the main Raman features, and vertical one-electron excitations giving rise to the main opticalabsorptions.