Structural and Computational Insights into a Colorless Carboxylic Acid-Pyridine Cocrystal
نویسندگان
1 Inorganic materials and coordination compounds research lab., Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran
2 Inorganic materials and coordination compounds research lab., Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran
doi
10.22036/org.chem.2025.507990.1381چکیده
This study presents a comprehensive structural and computational analysis of a colorless, block-shaped cocrystal synthesized and characterized via X-ray diffraction. The cocrystal, composed of carboxylic acid and pyridine functional groups, crystallizes in a triclinic system with a P-1 space group. Hydrogen bonding plays a key role in stabilizing the structure, linking the carboxylic acid and pyridine moieties as well as adjacent molecules. Computational analyses, including HOMO–LUMO mapping, charge distribution, and surface characterization, were performed using Hirshfeld and electron density analyses. Hirshfeld analysis reveals that hydrogen interactions constitute approximately 43% of the total surface interactions, with hydrogen bonding contributing 19.1% to the overall interactions
