Structure–property relationship of an organic crystal (E)-3-(4-(dimethylamino)phenyl)-1-(4-(methylthio)phenyl)prop-2-en-1-one through linear, nonlinear optical, molecular docking, and DFT investigations for optoelectronic applications

Abstract

Herein, we report the synthesis, characterization, nonlinear optical properties, DFT, and in silico docking studies of an organic crystal (E)-3-(4-(dimethylamino)phenyl)-1-(4-(methylthio)phenyl)prop-2-en-1-one(DAPMP). The single-crystal X-ray diffraction study established the crystal and molecular structure of DAPMP. The study also showed that the compound crystallized in monoclinic crystal system with space group P21/c. Additionally, DFT calculations at RwB97XD functional with the 6–311 + + G(d,p) basis set were performed to estimate the molecular geometry, electronic properties, and global parameters. In addition, in silico docking studies were conducted to determine the docking interactions and binding affinities with suitable receptors. The TGA/DTA analysis was used to study thermal stability, while the optical transparency of DAPMP was measured using UV–vis spectroscopy. The third-order nonlinear optical (TNLO) properties were studied by Z-scan technique. DAPMP exhibits a noteworthy two-photon absorption (β = 2.37X10^–4 cmW⁻¹), nonlinear refraction (n₂ = 4.37X10^–9 cm²W⁻¹) and a third-order nonlinear susceptibility (χ⁽³⁾ = 5.4X10^–4esu). These enhanced TNLO properties suggest the potential application of DAPMP crystal in optical communication and optical switching devices.