Thesis author
- Asiloé J. Mora
- F. Javier Torres
- Gerson Márquez
- Gerzon E. Delgado
- Jonathan Cisterna
- José A. Henao
- Lusbely M. Belandria
- Marilia Guillen
Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculations of Cesium Benzilate Monohydrate: Exploring the Importance of Noncovalent Interactions Artículo académico
Perfil
Resumen
- The novel complex cesium benzilate monohydrate, Cs[C 14 H 11 O 3 ]·H 2 O, was synthesized via the reaction of benzilic acid and cesium carbonate, and high-purity single crystals were obtained by slow aqueous solvent evaporation. Powder X-ray diffraction validated the crystalline phase purity. Single-crystal X-ray diffraction analysis revealed that the complex crystallizes in the orthorhombic system with the Pbca (N° 61) space group. In the crystal lattice, the components are organized into an intricate three-dimensional supramolecular network. This architecture is primarily driven by strong O–H···O hydrogen bonds involving the water molecule and the benzilate anion, complemented by stabilizing intramolecular hydrogen bonds between the hydroxyl and carboxylate groups. These specific interactions are topologically described by the graph-set motifs (Formula presented.) (20) and (Formula presented.) (12). The role of weaker forces was thoroughly investigated using Hirshfeld surface analysis and density functional theory (DFT) calculations. The Hirshfeld surface and 2D fingerprint plots demonstrate that the most dominant forces governing the crystal packing are diverse X···Y noncovalent interactions (including H···H, C···H, etc.). Crucially, the DFT calculations align strongly with the experimental X-ray findings, providing a computational validation of the weak and strong intermolecular forces that stabilize the crystalline solid. Beyond structural characterization, this study contributes to crystal engineering, offering a model system for understanding the interplay of strong and weak non-covalent interactions. Furthermore, the complex serves as a potential precursor for functional cesium-containing materials, such as catalysts or optoelectronic components, and could be relevant in pharmaceutical formulation by providing a stable salt form of the benzilate anion.
autores
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http://vivoweb.org/ontology/core#FacultyMemberSeijas Ruiz, Luis Eduardo
fecha de publicación
- 2026-1-1
Edición
- 2026
Identidad
Número Internacional Normalizado de Publicaciones Seriadas (ISSN)
- 2090-9063