The electronic structure of some of azoxybenzene-based liquid crystals belonging to nematicclass: p-azoxyanisole, p-azoxyphenetole, ethyl-p-azoxybenzoate, ethyl-p-azoxycinnamate and n-octyl-pazoxycinnamate have been studied by computational method. The DFT based calculation of bond length, bond order and bond angle were performed with CAChe software. The study shows that replacement of –OCH3 group of RC by –OC2H5, –COOC2H5, – CH=CH–COOC2H5 and –CH=CH–COOC8H17 groups formed p-azoxyphenetole, ethyl-p-azoxybenzoate, ethyl-pazoxycinnamate and n-octyl-p-azoxycinnamate, respectively and replacement of –OCH3 group of RC by –OC2H5, – COOC2H5, –CH=CH–COOC2H5 and –CH=CH–COOC8H17 groups show bond angles between N1-N2-C9 and C3-N1-N2 mostly remain intact in these compounds and a slight deviation is due to steric effects of substituting groups. Thus, results of computational calculations provide valuable information related to crystographic structure of the compounds.
