Growth, characterization, spectroscopic examination and computational analysis of optical properties of 3-Carboxypropanaminium DL-tartrate single crystal

Abstract

A slow evaporation solution growth approach was used for synthesizing 3-carboxypropanaminium DL-tartrate (3CPT). Powder X-ray diffraction verified the crystallinity of the material. The crystal’s optical characteristics and transmittance are revealed by the UV–Visible spectroscopic analysis. The crystal’s thermal equilibrium has been investigated using TGA/DTA testing. To study the crystal’s carbon and hydrogen environment, the FT NMR spectra were used. The present compound was investigated using both experimental and theoretical quantum calculations (optimized structure and IR) with the use of DFT theory at the B3LYP functional and 6–311 + + G(d, p) basis set. Molecular orbitals for the HOMO and LUMO states show that the molecule experienced a significant change in charge. The molecule is subjected to ELF and LOL for topological research. The 3CPT has NLO characteristics, according to the hyperpolarizability calculations.