Growth, spectral, thermal, NLO studies and computational studies on novel NLO organic crystals of N-Nitroso-r-2,c-6-bis(4-methoxyphenyl)-t-3-ethyl-piperidin-4-one

Abstract

Non linear optical material of t-3-ethyl-r-2,c-6-bis(4-methoxyphenyl)-1-nitrosopiperidin-4-one (NPM3EPO) is grown by slow evaporation technique by using methanol as solvent. The absorption spectrum range of grown crystals is identified by UV-Vis spectroscopy. The presence of functional groups and modes of vibrations are identified by FT-IR spectroscopy. The thermal stability of the crystal is established by TGA/DT analysis. The nonlinear optical property of the grown crystal is confirmed by second harmonic generation test which shows the suitability of this crystal for NLO applications and the measured efficiency is close to that of urea. Quantum Chemical Calculations have been performed through DFT method at B3LYP/6-311g(d,p) level of theory. The density functional theoretical (DFT) study gives further insight into the properties of the compound and the calculated first order hyperpolarizability of title molecule is also approximately equal to that of the value obtained for the reference compound, urea.