Noticias06.06.2017Publicación del artículo “A combined crystallographic and theoretical study of weak intermolecular interactions in crystalline squaric acid esters and amides” |
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El Dr. Rafel Prohens, responsable de la tecnología de Polimorfismo y Calorimetría de los CCiTUB, y la Dra. Mercè Font de la tecnología de Difracción de Rayos X, han participado como coautores en la publicación del artículo: “A combined crystallographic and theoretical study of weak intermolecular interactions in crystalline squaric acid esters and amides” que ha sido publicado en la revista “CrystEngComm” de la Royal Society of Chemistry el día 8 de mayo de 2017. El resumen del artículo es el siguiente: "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." Para más información, pueden acceder al siguiente link:[+]. |
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