Infrared Absorption Measurements of Conjugated Radical Ion Dimers and Analyses of Electron-Molecular Vibration Interactions

观察到(1)自由基阳离子、其二聚体、2，5‘-双(甲硫基)三硫吩阳离子和(2)[3_4](1，2，4，5)环番自由基阳离子的红外吸收光谱。用密度泛函方法在B3LYP/6-311G**水平上计算了(1)中性分子、2，5‘-二(甲硫基)三硫吩阳离子和(2)[3_4](1，2，4，5)环番的中性分子和自由基阳离子的结构和振动性质(谐频、振型和红外强度)。我们将观测到的红外光谱与密度泛函方法计算的红外光谱进行了比较，并分析了电子-分子振动相互作用。在较大的红外吸收强度下，观察到分子振动模式同时引起分子内和分子间的电荷流。

Infrared absorption spectra were observed for (1) radical cation, its dimer, and dication of2,5''-bis(methylthio)terthiophene and (2) radical cation of [3_4](1,2,4,5)cyclophane. The structures and vibrational properties (harmonic frequencies, vibrational patterns, and infrared intensities) were calculated for (1) the neutral molecule, radical cation and dication of 2,5''-bis(methylthio)terthiophene and (2) the neutral molecule and radical cation of [3_4](1,2,4,5)cyclophane by DFT method at B3LYP/6-311+G** level. We compared the observed infrared spectra with those calculated by DFT method and analyzed electron-molecular vibration interaction. The molecular vibrational modes which induce both intramolecular and intermolecular charge fluxes were observed with large infrared absorption intensities.