Correlative analysis among experimental and theoretical structural, thermochemical, and molecular spectroscopic parameters of crystals of mandelic acid

Crystals of mandelic acid are of significant importance. They are commercial pharmaceutical formulations that modulate the solubility of active ingredients and their pharmacological effect. Commercial medications have about 50% crystals. The salt formulation is among the most used strategies for improving the properties of therapeutics. Salt crystallization screening is implemented in the pharmaceutical industry. By disproportionation, free therapeutic forms are produced. The process is driven thermodynamically and kinetically. The method is addressed by crystallographic and quantum chemical methods for salt screening as integral parts of the development workflow in the pharmaceutical industry. Correlations among crystallographic, Fourier-transform infrared and electronic spectroscopic data on salts and theoretical thermo chemical approaches are of primary importance for determining the relations among the molecular structure properties of crystals. This paper presents novel structural and molecular spectroscopic data on mandelic acid such as DL-mandelic acid (1), 4-phenylpyridinium mandelate mandelic acid (2) and catena-((μ3-DL-mandelato)-silver(I)) (3). It also utilizes chemometrics. The main conclusion follows from the relationship between the crystallographic potential energy data at the critical point of the bond using the Abramov formula and the theoretical bond dissociation energy showing |r|=0.9999. The approach seems to best describe the crystallographic energetics of the chemical bonds fitted off theoretical data.