Notícies

12.07.2016

Publicació de l'article “Experimental and theoretical study of weak intermolecular interactions in crystalline tertiary squaramides”

Rafel Prohens de la Tecnologia de Polimorfisme i Calorimetria junt amb Mercè Font-Bardia de la Tecnologia de Difracció de Raigs X i d'altres autors han publicat l'article "Experimental and theoretical study of weak intermolecular interactions in crystalline tertiary squaramides" a la revista CrystEngComm, una de les de major impacte de la química d'estat sòlid. L'article en qüestió es pot consultar al següent link [+] .

Resum de l'article:

“We report the X-ray solid state structures of two tertiary squaramides, i.e. 3-(diethylamino)-4-ethoxy-cyclobutene-1,2- dione (1) and bis-3,4-(diethylamino)-cyclobutene-1,2-dione (2). Compound 1 forms electrostatically compressed dimers in the solid state. Moreover, compound 2 exhibits a remarkable solid state architecture resembling a lipid bilayer. This supramolecular assembly has been analyzed using high level DFT calculations and the Bader’s theory of “atoms-inmolecules”. The antiparallel CO···CO interactions of the cyclobutenedione rings and hydrophobic interactions involving the ethyl chains are crucial for the formation of the bilayer assembly in the solid state.”