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

TL;DR

This study combines experimental IR spectroscopy and DFT calculations to analyze the vibrational spectra and conformations of thioether cyanobiphenyl-based liquid crystal dimers, providing detailed molecular insights.

Contribution

It integrates experimental and simulated vibrational spectra with conformational analysis, offering new detailed vibrational assignments for these liquid crystal dimers.

Findings

Agreement between experimental and simulated IR spectra

Identification of molecular conformations and dihedral angles

Insights into molecular interactions in nematic and twist-bend phases

Abstract

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.