UV spectral characterization of a smectic-C liquid crystal: Theoretical support to the experiment |
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| Authors: | P. Lakshmi Praveen Ramakrishna D. S. Durga P. Ojha |
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| Affiliation: | 1. Department of Physics, Veer Surendra Sai University of Technology, Burla, Sambalpur, Odisha, India;2. Department of Chemistry, Veer Surendra Sai University of Technology, Burla, Sambalpur, Odisha, India;3. Liquid Crystal Research Laboratory, School of Physics, Sambalpur University, Jyoti Vihar, Sambalpur, Odisha, India |
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| Abstract: | In the present article, UV spectral characterization of a smectic-C liquid crystal 4,4′-bis(n-alkoxy)azoxybenzene (n = 14) (C40H66N2O3) has been carried out. Structure of the molecule has been optimized using the Density functional B3LYP with 6-31+G (d) basis set using crystallographic geometry as input. The absorption spectra have been estimated in the UV region by employing the DFT method, semiempirical CNDO/S and INDO/S parameterizations. The oscillator strength (f) and vertical transition energy (EV) have been reported corresponding to absorption wavelength (λmax). These values have been compared with the experimental value reported in the literature to offer theoretical support to the experimental value. Further, some electrochemical properties have been reported for the molecule. |
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| Keywords: | Liquid crystal oscillator strength UV spectra |
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