Synthesis, characterization, spectroscopic properties and DFT study of a new L-Glycinium 5-Nitrouracilate: A non-linear optical single crystal

The compound of L-Glycinium 5-Nitrouracilate were grown by slow solvent evaporation technique at room temperature method. Structural investigation by single crystal XRD reveals that LGY5N crystallizes in monoclinic system with space group P21/c. Vibrational spectroscopic studies were performed by utilizing FT-IR spectral analysis along with DFT/B3LYP/6-311++G(d,p) method using GAUSSIAN 06 software. The molecular structure of LGY5N crystal has also been optimised by using Density Functional Theory (DFT) using method with B3LYP/6-311++G (d, p) basis methods in order to find the whole characteristics of the molecular complex. The HOMO and LUMO energy results show that good exchange of charge happened inside the molecule. The electronic absorption spectrum of organic molecules that shows alteration due to the solvation processes was evaluated by TD-DFT in the gas and solvent phase in addition to the recorded UV-visible spectrum. Second harmonic generation (SHG) efficiency measurement was done to examine the enhancement in the nonlinear optical characteristics of the grown crystal.

Automated summary

In this study, the structure and properties of L-Glycinium 5-Nitrouracilate compound are investigated using experimental and computational methods, including molecular structure optimization, vibrational spectroscopic analysis, and nonlinear optical property measurement.