Notícies
27.05.2022Publicat l’article “Static discrete disorder in the crystal structure of iododiflunisal: on the importance of hydrogen bond, halogen bond and π-stacking interactions"
El Dr. Rafel Prohens, responsable del Laboratori de Polimorfisme i Calorimetria dels CCiTUB conjuntament amb el Dr. Rafael Barbas i la Dra Mercè Font, tècnics dels CCiTUB, han publicat l'article que porta per títol "Static discrete disorder in the crystal structure of iododiflunisal: on the importance of hydrogen bond, halogen bond and π-stacking interactions" a la revista CrystEngComm (indexada en la JCR dins del quartil Q1 de l'àrea de Crystallography, i amb un impact factor de 3.55).
L'article, al qual han participat també investigadors de la Universitat d'Oviedo, l'Institut de Química Avançada de Catalunya i la Universitat de les Illes Balears, és resultat dels estudis de desenvolupament metodològic que es duen a terme al laboratori de Polimorfisme i Calorimetria.
El resum de l'article és el següent:
"This manuscript reports a combined computational/crystallographic analysis of iododiflunisal (IDIF), a difluorophenyl derivative of salicylic acid (2′,4′-difluoro-4-hydroxy-5-iodo-[1,1′]-biphenyl-3-carboxylic acid). This drug is used to target transthyretin related amyloidosis. In the solid state it shows static discrete disorder and forms the typical R22(8) centrosymmetric dimer that is common in carboxylic acids (via double OH⋯O H-bonds). Parallel face-to-face stacking interactions are also observed in its crystal packing where these R22(8) centrosymmetric dimers are propagated forming infinite 1D columns. Moreover, the presence of iodine, which exhibits a region of large and positive electrostatic potential (σ-hole) along the C–Ha bond and a belt of negative electrostatic potential (σ-lumps) facilitates the formation of halogen bonds (HaBs) and halogen⋯halogen contacts that are also relevant in the solid state. The crystalline disorder was analyzed by means of Hirshfeld surfaces, and hydrogen, halogen and π–π bonding assemblies were analyzed using density functional theory (DFT) calculations, molecular electrostatic potential (MEP) surfaces, the quantum theory of “atom-in-molecules” (QTAIM) and the noncovalent interaction plot (NCIplot)."
Es pot consultar l'article al següent enllaç:[+].