Abstract
A semi-empirical analysis has been carried out on two nematic liquid crystals, 4-cyanophenyl-4′-n-pentylbenzoate (CPPB) and 4-cyanophenyl-4′-n-pentoxybenzoate (CPPOB), using the CNDO/S + CI and INDO/S + CI methods. These methods have been applied to simulate and analyse the electronic structures, spectra and ultraviolet (UV) stability of the systems. Phase stability of the systems has also been studied based on molecular charge distribution. The electronic transitions, absorption wavelength, HOMO and LUMO energies are calculated. Furthermore, UV stability of the molecules is discussed in the light of absorption wavelength and electronic transition oscillator strength (f). The effect of solvent and substituent on these factors is discussed. A comparison among different solvents is also made. These absorption spectra will provide a valuable database for further computational analysis and the other experimental investigations.
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