Key functions analysis of a novel nonlinear optical D-pi-A bridge type (2E)-3-(4-Methylphenyl)-1-(3-nitrophenyl) prop-2-en-l-one chalcone: An experimental and theoretical approach

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