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Paper Details

Study of Azoxy-Based Liquid Crystals (p-azoxyanisole, p-azoxyphenetole, ethyl-p-azoxybenzoate, ethylp- azoxycinnamate and n-octyl-p-azoxycinnamate) Based on Frontier Orbital Densities

Rajendra Prasad Tewari, Gayasuddin Khan*, Alok Shukla and K. D. P. Shukla

Journal Title:Journal of Chemical, Biological and physical sciences

Computational study of electronic structure of some of azoxybenzene-based liquid crystals belonging to nematic class: p-azoxyanisole, p-azoxyphenetole, ethyl-pazoxybenzoate, ethyl-p-azoxycinnamate and n-octyl-p-azoxycinnamate have been studied. In order to obtain more information on the reactivity of above molecules towards nucleophile and electrophile, we performed semiempirical(AM1, PM3 and PM5) and density functional theory (DFT) based calculation to evaluate the negative and positive charge distribution in all the cases.p-azoxyanisole is treated as reference compound (RC) then the study shows that replacement of -OCH3 group of RC by - OC2H5 group decreases the ?HOMO, while successive addition of COOC2H5, CH=CH-COOC2H5 and CH=CH-COOC8H17 groups increase the ?HOMO, respectively. The replacement of -OCH3 group of RC by CH=CH-COOC8H1 group increase the ?LUMO, while successive addition of OC2H5, COOC2H5 and CH=CH-COOC2H5 groups decrease the ?LUMO, respectively. The study shows that DFT based calculations provide better result than the semiempirical based calculations.