Density functional theory analysis of two fluorinated liquid crystalline materials: a comprehensive study

The article analyses two fluorinated liquid crystal molecules, A and B, through density functional theory simulations. Their structures were optimized using the B3LYP functional and the 6-31+G (d, p) basis set. The research assessed the impact of fluorine substitution and alkyl chains on the energies of the highest occupied molecular orbital and the lowest vacant molecular orbital. A comparison analysis was performed on electrostatic potential energies, atomic polar tensors, and Mulliken charges to elucidate the dynamic behaviour and charge distribution of these compounds. Furthermore, polarisability and hyperpolarizability were analysed concerning nonlinear optical properties. Additional physical features, including dipole moment, reactivity parameters, and thermodynamic characteristics, were examined to further understanding of phase transitions and dynamics in fluorinated liquid crystals A and B. The electron localisation function and localised orbital locator investigations provide insights into electron localisation and delocalisation inside the compounds. This comparative analysis of fluorine substitution in compounds A and B uncovers novel prospects for advanced optoelectronic devices and molecular dynamics.