Abstract
A computational 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 analyze the electronic structures, spectra and ultraviolet (UV) stability of the systems. The electronic transitions, absorption wavelength, HOMO, and LUMO energies have been calculated. Further, UV stability of the molecules has been discussed in the light of absorption wavelength and electronic transition oscillator strength (f). The effect of solvent and substituent on these factors has been discussed. A comparison among different solvents has also been made. These absorption spectra will provide valuable data base for further computational analysis and the other experimental investigations.
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