Experimental and computational studies on second-and third-order nonlinear optical properties of a novel D-π-A type chalcone derivative: 3-(4-methoxyphenyl)-1-(4-nitrophenyl) prop-2-en-1-one

The present study reports the theoretical and experimental investigations of linear and nonlinear optical (static and dynamic) properties of 3-(4-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (MNC). The crystal structure was confirmed from powder X-ray diffraction (PXRD) analysis and evaluated the crystalline quality using high-resolution X-ray diffraction (HRXRD). Linear absorption and fluorescence spectra were recorded and the optical band gap was determined by Tauc's relation. Third-order nonlinear optical (NLO) characteristics along with optical limiting behavior were explored using the femtosecond (fs) Z-scan technique at 800 and 900 nm wavelengths (Ti: sapphire laser, 150 fs, 80 MHz). The experimental results are supported by theoretical calculations obtained from the density functional theory (DFT). The optimized geometry, linear optical absorption, HOMO-LUMO energy gap, molecular electrostatic potential (MEP), dipole moments and global chemical reactivity descriptors (GCRD) were computed by employing B3LYP/6-311+G(d) level of theory. The static and dynamic linear polarizability (α), first hyperpolarizability (β) and second hyperpolarizability (γ) components were calculated using time-dependent Hartree–Fock (TDHF) method. The computed first hyperpolarizability β(−2ωω,ω) at 1064 nm wavelength was found to be 55 times greater than that of urea standard. The experimental and calculated dynamic molecular second hyperpolarizabilities γ(−3ω;ω,ω,ω) are in good accordance at 800 and 900 nm wavelengths.