Crystal Structure, Nonlinear Optical Properties, Molecular Docking and ADMET Studies of (E)-3-(4-Nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one

Abstract

The structural, nonlinear optical (NLO) properties, molecular docking and ADMET studies of a chalcone derivative (E)-3-(4-nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one (NPT) are presented in this study. The synthesis of title compound was achieved by Claisen-Schmidt condensation. The fine quality single crystals were grown by slow evaporation of a solution of NPT in mixture of dichlormethane/hexanes. The molecule crystallizes in triclinic crystal system with P_1̄ space group. The functional groups were confirmed by NMR and FT-IR spectroscopic techniques. The material is transparent in visible region and is thermally stable up to 174 °C. Optical energy band gap was determined by Tauc’s relation and found to be 3.4 eV. The intermolecular interactions of the NPT in solid state were examined by Hirshfeld surface analysis. The Z-scan experiments were performed to understand nonlinear optical properties using a DPSS laser (532 nm). Self-defocusing and two-photon absorptions are observed in this material. Calculated nonlinear absorption coefficient and nonlinear refraction coefficient are found to be 2.26 × 10^–4 cm/W and 3.34 × 10^–6 cm²/W, respectively. The findings indicate that the title compound could be a promising candidate for use in devices including optical switches and optical limiters.

Graphical abstract

The alternative text for this image may have been generated using AI.

Structural studies, nonlinear optical (NLO) properties, and molecular docking investigations of (E)-3-(4-nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one.