Crystal structure, Hirshfeld and third-order nonlinear optical properties of 3-(4-dimethylamino)phenyl)-1-(4-methoxyphenyl)prop-2-en-1-one: A potential material for optical limiting applications

Abstract

A potential organic nonlinear optical (NLO) material 3-(4-dimethylamino)phenyl)1-(4-methoxyphenyl)prop-2-en-1-one (DMLNH2MC) with a molecular formula C18H19NO2 has been synthesized and crystallized in ethanol solution. The crystals of DMLNH2M were characterized using NMR and FTIR spectroscopy techniques and the functional groups present in the molecule are identified. Thermo gravimetric analysis (TGA) and differential scanning calorimetry (DSC) studies established the thermal stability of DMLNH2MC crystal. The crystal is thermally stable up to 300 °C and melts at 129 °C. Single crystal X-ray diffraction data of DMLNH2MC confirms the monoclinic crystal structure with, P21 space group. The phase purity of the crystal was determined using powder X-ray diffraction method. Hirshfeld surface analysis of the molecule was performed to visualize the presence of CH⋯O and CH···π interactions. UV Visible spectral studies show that the material is transparent in the entire visible region with a band gap energy of 3.32 eV. Z-scan technique is used to determine the third-order NLO parameters and optical limiting (OL) using a Diode-Pumped Solid StateLaser operating at 532 nm wavelength. The results of optical limiting studies show that the material exhibits two photo assisted excited state absorption, leading to reverse saturable absorption (RSA). High melting point, thermal stability, transparency in the visible region of the electromagnetic spectrum, negative value of nonlinear refractive index n2 (−1.79 × 10−9 cm2W−1) leading to self defocusing effect and optical limiting threshold of 4.32 kJ/cm2 of the material makes it a potential NLO material.