Comparative studies of DFT and experimental Raman spectra of pure 5O.14 liquid crystalline compound

ABSTRACT

This article studies the density functional theory (DFT) and experimentally measured Raman spectrum of 5O.14 monomeric liquid crystalline compound. Raman spectroscopy in liquid crystal (LC) is very sensitive to temperature and with the variation of temperature every bond in the molecule shows different Raman peaks. Some important changes in the peaks were also noticed in different phases with the change in temperature. These changes occurred basically due to the changes in the molecular orientation with varying temperature. The structural and dynamics changes of the LC undergoing phase transitions have been analysed from the investigations of peak positions and linewidths. Finally, the results obtained from experimental and DFT generated Raman spectra confirm some interesting features to understand the behaviours of 5O.14 LC.

GRAPHICAL ABSTRACT

KEYWORDS:

• DFT
• Raman
• liquid crystal

Disclosure statement

No potential conflict of interest was reported by the authors.