News06.06.2017Publication of "A combined crystallographic and theoretical study of weak intermolecular interactions in crystalline squaric acid esters and amides" |
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Dr. Rafel Prohens, responsible of Polymorphism and Calorimetry Technology of CCiTUB, and Dr. Mercè Font of X-Ray Diffraction Technology, have participated as co-authors in the publication of the article: "A combined crystallographic and theoretical study Of weak intermolecular interactions in crystalline squaric acid esters and amides" in the journal "CrystEngComm"of the Royal Society of Chemistry, on 8 May 2017. The summary of the article is as follows: "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." For more information, you can access the following link:[+]. |
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