Structural, photoluminescence, physical, optical limiting, and hirshfeld surface analysis of polymorphic chlorophenyl organic chalcone derivative for optoelectronic applications

The polymorphic molecule of (E)-1-(thiophen-2-yl)-3-(4-chlorophenyl) prop-2-en-1-one (2AT4C) was synthesized and grown its single crystals using slow evaporation solution growth technique. The molecular geometry and its structural deviations are studied using single crystal x-ray diffraction method. Further, for the 2AT4C molecule, the intermolecular interactions and the percentage of interactions using 2D fingerprint plots were analyzed by Hirshfeld surface analysis. The FT-IR and FT-Raman spectroscopic techniques confirm the presence of bonding, stability of coordination compounds, and material validation. The physical properties of 2AT4C crystal have been discussed using simultaneous TG/DTA/DSC thermal analysis and the vicker's microhardness test. Their physical stability in terms of melting point and vicker's hardness number was found to be 131.02 degrees C and H-v =21kg/mm(2) respectively. PL studies project the blue light emission (378 nm) property of the grown crystal and UV-visible spectroscopic study reveals the wide optical transparency in the entire visible region with an optical band gap 3.47 eV. The third order nonlinear optical parameters such as nonlinear absorption coefficient, nonlinear refractive index, optical susceptibility, and optical limiting threshold were measured using z-scan technique under CW regime. The outstanding results of the various measures are confirms the potentiality of 2AT4C crystal for nonlinear and optoelectronic device applications. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study successfully synthesized and grew single crystals of (E)-1-(thiophen-2-yl)-3-(4-chlorophenyl) prop-2-en-1-one (2AT4C), and conducted detailed analyses on its structure and properties using various techniques. The results demonstrate that the crystal exhibits excellent optical properties and nonlinear optical parameters.