Synthesis, crystal growth, structural evaluation and nonlinear optical analysis of ethyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Nonlinear optical organic crystal of ethyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate were grown by the slow evaporation technique. Its structure was determined by X-ray diffraction method further it was characterized by FT-IR, FT -Raman, and NMR spectra. The DMPC which crystallizes in the Monoclinic P2(1)/c space group with refined R-factor about 0.0546. The geometries of the molecule have observed and studied with calculated bond parameters at density functional theory level. The harmonic vibrational wavenumbers have been investigated using DFT method. Individual vibrations of functional groups confirmed by potential energy distribution analysis. The intermolecular interactions and electron density of the crystal structure were analyzed using Hirshfeld surface and fingerprint analysis. The occurrence of strong intermolecular hydrogen bonding's are confirmed by Natural bond orbital analysis. The nonlinear optical response was noticed by the molecular hyper polar components. To investigate optical response of the title compound energy gap of frontier edges were calculated by TD-DFT calculation and these results studied with UV-Visible spectrum, of this molecule. (C) 2016 Elsevier B.V. All rights reserved.