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Infrared spectroscopy (IR) and quantum chemistry calculations that are basedon the density functional theory (DFT) have been used to study the structure,molecular interactions of the nematic and twist-bend phases forthioether-linked dimers. Infrared absorbance measurements were conducted in apolarized beam for a homogeneously aligned sample in order to obtain moredetails about the orientation of the vibrational transition dipole moments. Thedistributions to investigate the structure and conformation of the moleculedihedral angle were calculated. The calculated spectrum was compared with theexperimental infrared spectra and as a result, detailed vibrational assignmentsare reported.

Study of the experimental and simulated vibrational spectra together  with conformational analysis for thioether cyanobiphenyl-based liquid crystal  dimers