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

A novel third order nonlinear organic single crystal (E)-2-(4-dimethylamino) benzylidine-3, 4dihyronapthalen-1(2H)-one (DMBH) which adapts to triclinic space group P2(1)/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 H-1 NMR and C-13 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. (c) 2022 Elsevier B.V. All rights reserved.

Automated summary

The novel third-order nonlinear organic single crystal DMBH exhibits excellent properties such as optical characteristics, thermal stability, molecular structure, and laser damage threshold, making it suitable for nonlinear optical applications. The experimental and theoretical studies confirm its superior performance compared to urea and other chalcone derivatives.