Estimating dielectric anisotropy of liquid crystal compounds

An applications of the molecular orbital (MO) calculation and Maeir-Meier theory to liquid crystal compounds are investigated for estimating dielectric anisotropy (Delta epsilon). The method involves calculating the parameters on MO calculation and substituting these values into Maeir-Meier theory. These calculations are repeated until the calculated Delta epsilon saturates. The estimated Delta epsilon agree closely with those obtained experimentally for liquid crystal compounds with various skeletons and polarized groups.