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oai:ojs.www.eurjchem.com:article/2732 2026-03-31T05:13:15Z eurjchem:ART driver

Correlative analysis among experimental and theoretical structural, thermochemical, and molecular spectroscopic parameters of crystals of mandelic acid Ivanova, Bojidarka Borisova Thermo chemistry Mandelate crystals Quantum chemistry Bioorganic chemistry Chemical crystallography Density functional calculations 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. Atlanta Publishing House LLC 2026-03-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/2732 10.5155/eurjchem.17.1.1-12.2732 European Journal of Chemistry; Vol. 17 No. 1 (2026): March 2026; 1-12 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2732/2994 https://www.eurjchem.com/index.php/eurjchem/article/view/2732/3005 https://www.eurjchem.com/index.php/eurjchem/article/view/2732/2995 Copyright (c) 2026 Bojidarka Borisova Ivanova https://creativecommons.org/licenses/by-nc/4.0