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22.06.2023Three new studies on quantum crystallography conducted at the Polymorphism and Calorimetry Laboratory
Three scientific articles from the Polymorphism and Calorimetry Laboratory have been selected to be part of the Editor’s Collection: The application of quantum crystallography to solid-state pharmaceuticals, de la revista científica CrystEngComm de la Royal Society of Chemistry.
This collection focuses on the application of quantum crystallography to solid-state pharmaceuticals and includes original research articles by experts in the field that highlight the latest advances and future directions of quantum crystallography to understand the structure and properties of pharmaceutical and organic solid materials. It also highlights studies that utilize quantum mechanical approaches with tools commonly used in quantum crystallography (e.g., QTAIM and NCI), providing an approximation of the types of results we can expect to see as the field is more widely applied.
The three included publications have been carried out at the Polymorphism and Calorimetry Laboratory of the CCiTUB, with Dr. Rafel Prohens as the laboratory head and corresponding author for all of them. They are as follows:
- Combined computational/experimental investigation of new cocrystals of the drug bosentan. CrystEngComm, 2022,24, 5105-5111.
- Combined crystallographic and computational investigation of the solvent disorder present in a new tipiracil hydrochloride methanol solvate–hydrate. CrystEngComm, 2022, 24, 3347-3354.
- Static discrete disorder in the crystal structure of iododiflunisal: on the importance of hydrogen bond, halogen bond and π-stacking interactions. CrystEngComm, 2022, 24, 3057-3063.
Quantum Crystallography
Quantum crystallography is a field within crystallography that combines quantum mechanics with X-ray diffraction data to obtain more accurate and precise structural information and properties of solids. It complements traditional techniques for resolving crystal structures and aids in gaining a deeper understanding of material properties. In recent years, this interdisciplinary research area has garnered significant attention and is becoming an essential tool in the study of materials science, chemistry, and physics.
The process involves incorporating quantum chemical data into X-ray refinements, replacing the conventional model of spherical atoms and instead utilizing techniques such as atomic refinement of Hirshfeld to better represent the true electron density, all while using standard X-ray data.
The knowledge gained through quantum crystallography has significant ramifications in understanding the relationship between structure and properties. Firstly, it yields much more precise crystal structures, and we anticipate that it will soon become a routine refinement approach. Additionally, this technique also has widespread applications in analyzing intermolecular interactions and material properties, including pharmaceutical products, semiconductors, and many others.