LAUSR

Abstract In the present investigation, we employ a dual approach consisting of experimental and computational techniques to synthesise and characterise the Schiff-base including the moieties of nitrophenyl (3), nitrothiazole (5) and nitrobenzothiazole (7). The synthesised Schiff bases are confirmed by FT-IR, 1H-NMR and UV-visible spectroscopic techniques. The experimental UV-visible spectroscopic results are compared to the theoretically calculated TD-DFT results. There is a reasonably good agreement between the experimental and the theoretically calculated spectroscopic results. We also calculate the third-order nonlinear optical (NLO) polarizability (γ) of above entitled derivatives using finite field (FF) approach and DFT methods. The compound 7 shows an amplitude of γ as large as 124.15×104 a. u., which is found to be several times larger than that of para-nitroaniline. Moreover, the partial and total density of states (PDOS and TDOS) along with electrostatic potential maps are calculated to get more physical insights into the structure-property relationship and electronic communications between terminal donor and central core acceptor moieties in the synthesised compounds. The present investigation highlights the significance of indigenously synthesised nitrothiazole and nitrobenzothiazole compounds as efficient NLO materials, which may evoke the interest of scientific community in such efficient NLO materials for their potential utilization in device applications.