Noticias05.12.2017Publicación del artículo “Polymorphism in secondary squaramides: on the importance of π–interactions involving the four membered ring” |
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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: “Polymorphism in secondary squaramides: on the importance of π–interactions involving the four membered ring” que ha sido publicado en la revista “CrystEngComm” de la Royal Society of Chemistry el día 1 de Diciembre. El resumen del artículo es el siguiente: "We report four new squaric acid derivatives X-ray solid state structures, i.e. three polymorphs of 3,4-bis((2-(dimethylamino)ethyl)amino)cyclobut-3-ene-1,2-dione (1a-c) and a co-crystal of compound 1 and resorcinol (2). All structures form interesting supramolecular assemblies in the solid state that have been analyzed using high level DFT calculations and molecular electrostatic potential (MEP) surface calculations. A combination of H-bonding and π–π stacking interactions of the cyclobutenedione rings are crucial for the formation of the supramolecular assemblies in the solid state. Moreover, unusual antiparallel CO···CO interactions observed in the X-ray structure of one of the polymorphs of 1 and the lp–π interactions between one oxygen atom of resorcinol and the squaramide ring in 2 have been characterized using the Bader’s theory of “atoms-in-molecules” (AIM)." Para más información, pueden acceder al siguiente link:[+]. |
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