Synthesis, growth, experimental, and theoretical characterization of 6-amino-1H-pyrimidine-2,4-dione dimethylacetamide single crystal

Abstract

The single crystals of nonlinear optical organic compounds are essential for their use in optical devices. With this purpose, this research presents the formation of good quality single crystals of 6-amino-1H-pyrimidine-2,4-dione dimethylacetamide from an aqueous solution at room temperature by following the slow evaporation solution growth technique. While single crystal X-Ray Diffraction (SXRD) analysis was used to examine the structural properties of the grown crystal, Powder X-Ray Diffraction (PXRD) was employed toconfirm its crystalline nature and phase purity. The presence of the various functional groups was verified using Fourier Transform Infrared (FTIR) spectral analysis. The UV-vis-NIR spectrum was recorded to investigate the optical transparency of the grown crystal.Hirshfeld surface analysis was carried out to further examine the possibly present intermolecular interactions. Finally, the structure of the crystal was optimized using the DFT/B3LYP/3-21G(d,p)level combined with the DFT/B3LYP/6-311++G(d,p) level to study the molecular properties of the grown crystal such as stable configuration, dipole moment, polarizability, hyperpolarizability Nuclear Magnetic Resonance (NMR), Natural Bond Orbital (NBO) theory, and Mulliken's atomic charges in the gaseous state.