Structural Elucidation, Growth and Characterization of (E)-2-(4-dimethylamino) benzylidine-3, 4-dihyronapthalen-1(2H) -one Single Crystal for Nonlinear Optical Applications

•Single crystals of amino chalcone for nonlinear optical applications were grown.•Experimental results are compared with computational results.•High polarizabilty and low band gap makes the results interesting towards NLO.•DMBH is found to be 406 times higher than urea. A novel third order nonlinear organic single crystal (E)-2-(4-dimethylamino) benzylidine-3, 4-dihyronapthalen-1(2H)-one (DMBH) which adapts to triclinic space group P21/n is crystallized by slow evaporation technique. Comprehensive investigations on linear optical properties have been performed. The thermal stability without any loss of weight has been performed. The molecular structure of DMBH was confirmed by 1H NMR and 13C NMR analysis. DMBH exhibits minimal activation energy value which makes it suitable for device fabrication. Further B3LYP/6-31G++ level has been used theoretically to obtain optimized geometry, vibrational frequency, static first-order hyperpolarizability parameter. The functional groups of FT-IR and FT-Raman were compared with experimental and theoretical results and it was found to be in good concordance. Electron Localization Function (ELF) and Localized Orbital Locator (LOL) were attained from Multiwfn software to study the reactive sites of DMBH. Natural Bond Orbital (NBO) levels help to understand the delocalization of the charges in DMBH. LDT (Laser Damage Threshold) studies proclaim the suitability of the title compound for nonlinear optical applications. The experimental and theoretical reports suggest that DMBH is 406 times better than urea and other chalcone derivatives. [Display omitted]