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Infrared spectroscopy (IR) and quantum chemistry calculations, based ondensity functional theory (DFT) were used to study the structure and themolecular interactions in the nematic (N) and twist-bend (NTB) phases ofthioether-linked dimers. Infrared absorbance measurements were conducted in apolarized beam for homogeneously aligned samples to measure and understand theorientation of the vibrational transition dipole moments in the liquid crystalstates. Revealing temperature-dependent changes in the mean IR absorbance inthe twist-bend nematic phase were observed. In the transition from the N to theNTB phase, is was found to be associated with a decrease in absorbance for thelongitudinal dipoles. This is a result of the antiparallel axial interactionsof the dipoles, while the absorbance of the transverse dipoles remainedunchanged up to 340 K and then increased and the dipoles correlated inparallel. In order to account for the molecular arrangement in the nematicphase, DFT calculations were conducted for the system nearest to the lateralneighborhoods. Changes in the square of transition dipoles were found to bequite similar to the mean absorbance that was observed in the IR spectra.Interactions of molecules that were dominated by pair formation was observed aswell as a shift of the long axes of the molecules relative to each other. Themost important observation from the spectroscopic measurements was the suddenincrease in the intermolecular interactions as the temperature decreased fromthe N to the NTB phase. This was evidenced by a significant increase in thecorrelation of the dipoles that were induced in the dimer cores.

Increased intermolecular interactions and cluster formation at the onset  of the twist-bend nematic phase in thioether cyanobiphenyl-based liquid  crystal dimers