Abstract
Two nematic liquid crystals, viz. 4-octyl-4׳-cyanobiphenyl (CBP8) and 4-octyloxy-4׳-cyanobiphenyl (OCBP8) have been studied using CNDO/S and INDO/S approaches. The impact of different solvents (benzene, chloroform), and oxygen substitution on electronic origins of shifts in wavelengths have been summarized. The substituent and solvents induced shifts of the molecules in absorption maxima, extinction coefficient, and energy band gap have been analyzed. The changes in photosensitivity and conductivity of these compounds from the view point of these shifts have been analyzed. Other parameters such as ionization potential, chemical potential, electron affinity, electro negativity, hardness, softness of the molecules have also been reported. The solvent-specific alteration of optical and electro chemical properties have been discussed for wavelength tunable device and light modulation applications.
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