Study on the synthesis, structural, spectroscopic, thermal, DFT and NLO property of ethyl 4-hydroxy-2-Oxo-6-(Thiophen-3-yl)-4-(Trifluoromethyl) hexahydropyrimidine-5-carboxylate (EHTHPC)

A new organic nonlinear optical crystal, Ethyl 4-hydroxy-2-oxo-6-(thiophen-3-yl)-4-(trifluoromethyl) hexahydropyrimidine-5-carboxylate (EHTHPC) has been grown from ethanol by Slow Evaporation Solution Technique (SEST). The experiments were carried out to study the structural, optical, thermal and nonlinear optical properties of the grown crystals. The crystallized compound belongs to triclinic system with space group P (1) over bar with a = 5.5972 (2) angstrom, b = 9.9031 (4) angstrom, c = 14.3495 (6) angstrom and alpha =102.263(2)angstrom, beta = 100.630 (2)degrees, gamma = 105.222 (2)degrees. Using the TD-DFT method, the electronic absorption spectra of the title compound was computed using the gas phase and ethanol solvent. The Molecular electrostatic potential surface, Molecular geometry, TD-DFT and the HOMO-LUMO energy gap of EHTHPC were calculated based on the framework of Density Functional Theory (DFT). The third-order nonlinear optical property of the grown crystal was studied by Z-scan technique using He-Ne laser of wavelength 632.8 nm. (C) 2019 Published by Elsevier B.V.