Notícies
06.06.2017
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El Dr. Rafel Prohens, responsable de la tecnologia de Polimorfisme i Calorimetria dels CCiTUB, i la Dra. Mercè Font de la tecnologia de Difracció de Raigs X, han participat com a coautors en la publicació de l’article: “A combined crystallographic and theoretical study of weak intermolecular interactions in crystalline squaric acid esters and amides” que ha estat publicat a la revista “CrystEngComm” de la Royal Society of Chemistry el dia 8 de maig de 2017. El resum de l'article és el següent: We report the synthesis and X-ray solid state structures of five squaric acid derivatives, i.e. a zwitterionic compound namely 3-Hydroxy-4-(2-pyridin-2-yl-ethylamino)-cyclobut-3-ene-1,2-dione (1); a squaramide monoester, 3-Ethoxy-4-(2-pyridin-2-yl-ethylamino)-cyclobut-3-ene-1,2-dione (2); two differently solvated (EtOH and DMSO/water) disquaramides 3,4-bis((4-hydroxyphenethyl)amino)cyclobut-3-ene-1,2-dione (3 and 4, respectively); and a mixed hydrogen squarate and disquarate 2-(2-Amino-ethyl)-pyridinium salt (5). All compounds form interesting supramolecular assemblies in the solid state that have been analyzed using high level DFT calculations and the Bader's theory of “atoms-in-molecules”. An intricate combination of ion-pair and H-bonding interactions along with π–π stacking and anion–π contacts of the cyclobutenedione rings are crucial for the formation of the supramolecular assemblies in the solid state. Per a més informació, podeu accedir al següent link: [+]. |