Synthesis, Growth, Spectral and Computational Studies on 6-Aminouracil-1-Methylpyrrolidin-2-One Single Crystal

Abstract

Organic single crystals of 6-aminouracil-1-methylpyrrolidin-2-one (6AMP)have been synthesized from the aqueous solution using a slow evaporation solution growth process at ambient temperature. Following the growth process, the title compound was carried out to analyze its structural properties by Single-crystal X-ray diffraction (SCXRD). A powder X-ray diffraction (PXRD) pattern was used to observe the lattice planes and phase purity of the grown crystal. The Fourier transform infrared (FTIR) spectral analysis was performed to identify the functional groups present in the compound.   The existence of optical transparency was analyzed through the UV-vis-NIR spectrum. Density functional theory calculations with B3LYP/6-311++G(d,p) basis sets were used to find out HOMO-LUMO analysis, Dipole moment, Polarizability, and Hyperpolarizabity, Natural bond orbital (NBO), and Mulliken’s atomic charges in the gaseous state. Hirshfeld surface analysis was used to study the intermolecular interactions for the grown title compound.