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The lowest energy singlet state of tetrathiophene, an oligomer of polythiophene

机译:四噻吩的最低能量单线态,聚噻吩的低聚物

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Fluorescence and fluorescence excitation spectra have been measured for solid solutions of tetrathiophene in tetradecane at 12 and 4.2 K. At 4.2 K, the spectra exhibit full vibrational resolution {inhomogeneous origin full width at half‐maximum, (FWHM) approximately 5 cm−1}. Narrow band excitation and detection establish that there are four independent, but nearly identical excitation/emission pairs with dipole allowed origins at 22 248, 22 241, 22 214, and 22 187 cm−1. The data are consistent with the idea that these multiple spectra come from a single tetrathiophene confomer which can occupy four different sites in the tetradecane lattice. The vibrational frequencies of the modes in the ground (excited) state that couple strongly to the electronic excitation are 162, 327, 703, 1478, and 1531 cm−1(161, 333, 688, 1235, and 1551 cm−1). The overlap of the excitation and emission origins and vibrational development of the spectra establish that theS0toS1transition is symmetry allowed (1 1Agto 1 1BuforC2hall‐transtetrathiophene) with the excited 1 1Bustate described reasonably as being derived from the ground state by the promotion of one electron from the highest energy occupied molecular orbital to the lowest energy unoccupied molecular orbital (HOMO to LUMO).
机译:在12和4.2 K下测量了四噻吩在十四烷中的固溶体的荧光和荧光激发光谱。 在4.2 K时,光谱表现出全振动分辨率{非均匀起源[半宽&连字符;最大值,(FWHM)]约5 cm−1}。窄带激发和检测表明,在22 248、22 241、22 214和22 187 cm−1处有四个独立但几乎相同的激发/发射对,偶极子允许起源。这些数据与以下观点一致,即这些多光谱来自单个四噻吩共聚体,该共聚体可以在十四烷晶格中占据四个不同的位点。与电子激励强耦合的地面(激励)状态中模式的振动频率为162、327、703、1478和1531 cm−1(161、333、688、1235和1551 cm−1)。激发和发射源的重叠以及光谱的振动发展表明,S0toS1跃迁是对称的(1 1Agto 1 1BuforC2hall‐transtetrathiophene),被合理地描述为通过将一个电子从最高能量占据的分子轨道提升到最低能量的未占据分子轨道(HOMO到LUMO)而从基态推导出来。

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