论文标题
实验和模拟振动光谱的研究以及对硫邻苯甲苯基液晶二聚体的构象分析
Study of the experimental and simulated vibrational spectra together with conformational analysis for thioether cyanobiphenyl-based liquid crystal dimers
论文作者
论文摘要
基于密度功能理论（DFT）的红外光谱（IR）和量子化学计算已用于研究硫纤维连接二聚体的列列和扭曲阶段的结构，分子相互作用。红外吸光度测量在极化束中进行了均匀对准样品，以获取有关振动过渡偶极矩的方向的更多详细信息。计算了研究分子二面角的结构和构象的分布。将计算的光谱与实验红外光谱进行了比较，结果，报告了详细的振动分配。
Infrared spectroscopy (IR) and quantum chemistry calculations that are based on the density functional theory (DFT) have been used to study the structure, molecular interactions of the nematic and twist-bend phases for thioether-linked dimers. Infrared absorbance measurements were conducted in a polarized beam for a homogeneously aligned sample in order to obtain more details about the orientation of the vibrational transition dipole moments. The distributions to investigate the structure and conformation of the molecule dihedral angle were calculated. The calculated spectrum was compared with the experimental infrared spectra and as a result, detailed vibrational assignments are reported.
