Theoretical and Experimental Insights into the Chemical Properties of L-Alanine (2-Aminopropionic Acid)

This study deals with the properties of 2-aminopropionic acid (APPA), an amino acid, using a powerful combination of theory and experiment. We employ computational tools to predict its structure and reactivity, revealing its most stable conformation and potential reaction sites. DFT theory was employed using the software “Gaussian 09W” and “Gauss-View 5.0′ with the ‘B3LYP/6–311++G(d,p)” basis set for DFT calculations. The optimized structure of 2-aminopropionic acid was determined from a variety of conformations, and their associated values were obtained. Analyzing the optimized geometry allowed for identifying the parameters of the stable conformation of 2-aminopropionic acid. Additionally, 2-aminopropionic acid was experimentally investigated by employing FTIR and UV–visible spectroscopic methods. The experimentally gained values were correlated with the theoretical values obtained from the DFT calculations. Molecular electrostatic potential analysis was utilized to identify reactive sites and predict chemical reactivity, whereas electron localization function analysis provided insights into electron distribution. Additionally, we analyzed promising nonlinear optical properties, hinting at future applications. We also studied 2-aminopropionic acid's potential for pharmaceutical development, revealing its drug-like nature. This study further explores 2-aminopropionic acid's fascinating properties and paves the way for potential drug development.