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Study of the Experimental and Simulated Vibrational Spectra Together with Conformational Analysis of Thioether
Antoni Kocot1, Barbara Loska1, Yuki Arakawa2
1Institute of Materials Engineering, Faculty of Science and Technology, University of Silesia, ul. 75. Pułku Piechoty, 41-500 Chorzów, Poland.
Abstract:
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.
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