To cite this article: P. Lakshmi Praveen & Durga P. Ojha (2011) Semi-empirical analysis on electronic spectra and ultraviolet stability of nematic liquid crystals: effect of solvent and substituent, Liquid Crystals, 38:8, 963-970, 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.
IntroductionLiquid crystals represent a class of complex fluids that has opened many doors for us to learn a great deal about molecular interactions [1], phase behaviour, transitions and the art of soft condensed matter. These molecular fluids show specific optical properties due to the anisotropy of molecular organisation [2]. This anisotropy plays an important role in applications of the electrical effect, display devices, spatial modulators, etc. The bulk order in these materials has profound control on the way light [3] and electricity behave in the material. A unique insight into this behaviour provides not only information about the particular material under consideration, but also about the global properties of anisotropic fluids and their relationships to other chemical structures and/or physical phenomena.Despite their various applications [4][5][6][7], liquid crystals (LCs) belonging to the 4-cyanophenyl-4 -n-alkylbenzoate (CPnB) homologous series and their composites are less studied than those from cyanobiphenyl series. The simulation of electronic spectra by computational chemistry tools is particularly appealing since a large number of methods have been elaborated and employed to calculate the molecular vertical excitation energies, absorption wavelength and oscillator strength of electronic transitions.In view of this, methods based on Time Dependent Density Functional Theory (TDDFT)