Institute of Materials Engineering, Faculty of Science and Technology, University of Silesia, ul. 75. Pułku Piechoty, 41-500 Chorzów, Poland.
Department of Applied Chemistry and Life Science, Graduate School of Engineering, Toyohashi University of Technology, Toyohashi 441-8580, Japan.
Int J Mol Sci. 2022 Jul 20;23(14):8005. doi: 10.3390/ijms23148005.
Infrared spectroscopy (IR) and quantum chemistry calculations that are based on the density functional theory (DFT) have been used to study the structure and molecular interactions of the nematic and twist-bend phases of 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.
采用基于密度泛函理论（DFT）的红外光谱（IR）和量子化学计算研究了硫醚键联二聚体的向列相和扭曲向列相的结构和分子相互作用。为了获得有关振动跃迁偶极矩取向的更多细节，在均匀取向的样品中进行了偏振光束的红外吸收测量。计算了分子二面角的分布，以研究分子的结构和构象。将计算得到的光谱与实验红外光谱进行了比较，并给出了详细的振动归属。
