A combined experimental and theoretical approach to study SmC → NcybC phase transition in a four-ring bent-core liquid crystal

A newly synthesized four-ring bent-core liquid crystal (BCLC) has been studied using experimental and quantum chemical approach. Differential scanning calorimetry (DSC), polarised optical microscopy (POM), and X-ray investigations were carried out to identify the phase transitions and associated phases. DSC along with POM revealed four phase transitions i.e. Cr → SmX → SmC → NcybC → Iso in the temperature range from 30 °C to 180 °C. The existence of smectic C like fluctuations also known as cybotactic groups in the broad temperature range of the nematic phase was confirmed by small angle X-ray diffraction. Conformational and vibrational analyses have been performed using density functional theory (DFT), to identify the most stable conformer having a bent shape. Analysis of the potential energy surface (PES) for different torsional angles revealed the most probable conformational states for the BCLC. Temperature dependent Fourier transform infrared (TD-FTIR) spectroscopy is used to study phase transitions and revealed marked changes in the spectral line shape especially the vibrations of OH, CH2, CH3, CO, and HCN groups during the SmC → NcybC phase transition above ∼95 °C. A good agreement between the calculated and observed infrared spectra validates the structure of this conformer that has been used for further studies.