Abstract
In the current work a new third-order nonlinear optical organic single crystal of (2E)-3-(4-Methylphenyl)-1-(3-nitrophenyl) prop-2-en-1-one (ML3NC) has been grown with well-defined morphology using the slow evaporation solution growth technique. X-ray diffraction technique was used to confirm the crystal system. The presence of functional groups in the molecular structure was identified by robust FT-IR and FT-Raman spectra by experimental and theoretical analysis. The ultraviolet-visible-near infrared and photoluminescence studies shows that the grown crystals possess excellent transparency window and green emission band (similar to 560 nm) confirms their use in green OLED5. The third-order nonlinear and optical limiting studies have been performed using femtosecond (fs) Z-scan technique. The third-order nonlinear optical susceptibility (chi((3))), second-order hyperpolarizability (gamma), nonlinear refractive index (n(2)) and limiting threshold values are found to be 4.03 x 10(-12) esu, 14.2 x 10(-32) esu, -433 x 10(-14) cm(2)/W and 2.41 mJ/cm(2), respectively. Furthermore, the quantum chemical studies were carried out to achieve the ground state molecular and correlate with experimental results. The experimental value of absorption wavelength (lambda(abs) = 328 nm) is found to be in excellent accord with the theoretical value (lambda(abs) = 328 nm) at TD-DFT/B3LYP/6-31G* level of theory. To understand the static and dynamic NLO behavior, the polarizability (a) and second hyperpolarizability (gamma) values were determined using TD-HF method. The computed second hyperpolarizability gamma(-3 omega; omega, omega, omega) at 800 nm wavelength was found to be 0.499 x 10(-32) esu which is in good agreement with experimental value at the same wavelength. These results confirms the applied nature of title molecule in optoelectronic and nonlinear optical devices. (C) 2017 Elsevier B.V. All rights reserved.