Augmenting the effect of solvents on optical nonlinearity by spectroscopic, DFT, solvatochromism and z-scan studies of push-pull chalcone: (2E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.

[Display omitted] • The NLO characteristics of push–pull chalcone derivative were investigated with the aid of density functional theory and z-scan technique. • The structural determination of chalcone was obtained using NMR, FT-IR and FT-Raman spectroscopic techniques. • Ground-state and excited-state dipole moments were quantified using solvatochromic shift method. • Chalcone exhibits significant two-photon absorption with a positive nonlinear absorption coefficient and a positive index of refraction due to self-focusing effect. • The dependency of structure–property relationship on NLO responsiveness have also discussed. In this article, the structural and nonlinear optical behaviour of a chalcone derivative, (2E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one have been studied. FT-IR, FT-Raman, and NMR spectroscopy were analyzed to validate the molecular structure. To predict the nonlinear optical characteristics of the chalcone, the DFT approach was used and the experimental results were corroborated by the computations. The bathochromic shift is obtained in linear absorbance spectra and is validated using TD-DFT. Also, the broad emission in the blue region demonstrates the blue light emission property of the sample. Using the finite-field method, the dipole moments, polarizability, first-order and second-order hyperpolarizability parameters have been computed. Ground and excited state dipole moments were quantified by solvatochromism. The third-order nonlinear optical characteristics of chalcone in polar and non-polar solvent media were examined using the open/closed-aperture z-scan technique. The chalcone displayed considerable two-photon absorption with a positive nonlinear absorption coefficient and a positive index of refraction due to the self-focussing effect. Furthermore, the optical limiting study manifests that the investigated chalcone might well be favourable for NLO applications. [ABSTRACT FROM AUTHOR]