Synthesis, structural, spectroscopical and DFT studies on third order NLO crystal: Ethyl-5‑hydroxy‑4-(2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl) hexahydropyrimidine5-carboxylate (EHOTHPC)

Abstract

Organic nonlinear optical (NLO) Ethyl-5‑hydroxy‑4-(2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl) hexahydropyrimidine5-carboxylate (EHOTHPC) single crystals have been grown by slow evaporation solution technique (SEST). The single crystal X-ray Diffraction analysis confirms the unit cell parameters of the grown EHOTHPC crystal. The relative contribution of various intermolecular interactions, dnorm, shape index and curvedness of EHOTHPC crystal are discussed using Hirshfeld surface analysis. The presence of functional groups of EHOTHPC crystal was confirmed by Fourier transform infrared (FT-IR) spectrum and Fourier transform Raman (FT-R) spectrum analysis and the same compared with DFT calculations, it shows good agreement. The optical transmittance of the grown crystal was analyzed by UV–Vis–NIR analysis. The important quantities such as global hardness (η), chemical potential (μ) and global electrophilicity index (ω) were deduced from ionization potential and electron affinity values. The thermal stability of the crystal has been investigated by thermogravimetric (TG) and differential thermal analysis (DTA). The third-order nonlinear optical property of the grown crystal was studied by the Z-scan technique using He–Ne laser of wavelength 532 nm.