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T. JAISON JOSE1, A. SIMI2, M. DAVID RAJU3, P. LAKSHMI PRAVEEN4,*
- P. G. Department of Chemistry, Andhra Loyola College, Vijayawada-520 008,Andhra Pradesh, India
- Department of Chemistry, St. Joseph’s College, Tiruchirapalli-620 002,Tamil Nadu, India
- P. G. Department of Chemistry, P. B. Siddhartha College of Arts & Sciences, Vijayawada-520 010, Andhra Pradesh, India
- Department of Physics, Veer Surendra Sai University of Technology, Burla-768 018, Odisha, India
Estimation of spectral shifts of a series of alkyl 4-[2-(perfluorohexyl) ethoxy] benzoates (nPFHEB) have been studied by varying the number of carbon atoms (n) in alkyl chain with n=5, 6, and 9 in ultraviolet (UV) region. Structure of these molecules have been optimized using the Density functional B3LYP with 6-31+G (d) basis set using crystallographic geometry as input. The spectral shifts of these molecules 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). The UV absorption behaviour and stability of the molecules have been discussed based on the reported data. These results indicate that the alkyl chain length and correlations in molecular structures may be used for tuning the electronic and optical properties of the molecules..
Liquid crystal, Spectral shifts, Oscillator strength, Alkyl chain.
Submitted at: March 9, 2016
Accepted at: Feb. 10, 2017
T. JAISON JOSE, A. SIMI, M. DAVID RAJU, P. LAKSHMI PRAVEEN, Estimation of spectral shifts of fluorinated liquid crystals in ultraviolet region: Role of correlations in molecular structures, Journal of Optoelectronics and Advanced Materials Vol. 19, Iss. 1-2, pp. 57-65 (2017)
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