Centres Científics i Tecnològics UB

Notícies

06.06.2017

Publicació de l'article “A combined crystallographic and theoretical study of weak intermolecular interactions in crystalline squaric acid esters and amides”

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.

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