Structure and Vibrational Spectra of 2,5-Diiodothiophene: A Model for Polythiophene
Structure and Vibrational Spectra of 2,5-Diiodothiophene: A Model for Polythiophene
复制标题
2,5-二碘噻吩的结构和振动光谱：聚噻吩模型
DOI：
10.1021/acs.jpcc.7b03803
复制
发表时间：
2017
影响因子：
3.7
通讯作者：
M. Jura
中科院分区：
文献类型：
--
作者：
S. Parker;J. L. Parker;M. Jura
首次报道了2，5-二碘噻吩的结构和振动光谱。这种结构是值得注意的，尽管在单位晶胞中存在八个分子，但几乎没有证据表明它们之间存在任何相互作用。这反映在光谱中，显示一致的模式在红外，拉曼，和非弹性中子散射（INS）光谱和几乎分辨率有限的线宽在INS光谱，表明因子组分裂和声子色散是非常小的。这种特性导致了该化合物在INS光谱学中用作校准物。从光谱的扣除确认周期性密度泛函理论（DFT）计算，允许一个完整的光谱分配。与聚噻吩（其中2，5-二碘噻吩可用作单体）的INS和拉曼光谱的比较显示前者的显著相似性和与后者的显著差异。测量了聚噻吩的INS光谱。
The structure and vibrational spectroscopy of 2,5-diiodothiophene have been described for the first time. The structure is remarkable in that, despite the presence of eight molecules in the unit cell, there is almost no evidence for any interaction between them. This is reflected in the spectra that show coincident modes in the infrared, Raman, and inelastic neutron scattering (INS) spectra and almost resolution-limited line widths in the INS spectrum, showing that both the factor group splitting and the phonon dispersion are very small. This property has led to the use of the compound as a calibrant in INS spectroscopy. The deductions from the spectra are confirmed by a periodic density functional theory (DFT) calculation that allows a complete spectral assignment to be made. Comparison to the INS and Raman spectra of polythiophene (for which 2,5-diiodothiophene may be used as a monomer) shows a marked similarity for the former and a marked difference to the latter. The INS spectrum of polythiophene is d...