Growth, Molecular Structure, NBO and Vibrational Spectral Analysis of Glycylglycylglycine Single Crystal

Single crystals of glycylglycylglycine (GGG) were grown using the slow evaporation solution growth technique. The crystallinity of the GGG was confirmed by powder X–ray diffraction. The suitability of the crystal for optical applications was considered by UV-Vis-NIR spectroscopy. Theoretical calculations were carried out using density functional theory (DFT), to derive the optimized geometry, dipole moment, HOMO-LUMO energies, Molecular Electrostatic Potential and first–order molecular hyperpolarizality ((β). The atomic charge distributions of the diverse atoms are obtained by way of Mulliken charge population analysis. The molecular stability and bond strength have been examined by applying the natural bond orbital. The grown crystals were similarly characterized by FT-IR, FTRaman.