DFT Studies of Biphenyl Derivatives, Potential Application as Chiral Dopants for Liquid Crystals

摘要

High polarization power may be achieved by designing dopants with chiral cores having polar functional groups that are conformationally more restricted when confined to the zigzag binding site of the (smectic) SmC* host. Axially chiral biphenyls having conformationally restricted and unresticted cores were investigated for dipole moment at B3LYP/6-31G(d) method of DFT(density functional theory). It was reflected from the computed data that the dipole moment of conformationally restricted biphenyl cores containing dioxolane and dithiolane bridge was more compared to the conformationally unrestricted biphenyl core. Overall we have investigated the dipole moment of nineteen biphenyl derivatives having substituents at different positions.