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Title: Experimental and theoretical study of weak intermolecular interactions in crystalline tertiary squaramides
Author: Prohens López, Rafael
Portell Bueso, Anna
Font Bardia, Ma. Mercedes
Bauzá, Antonio
Frontera, Antonio
Keywords: Polimorfisme (Cristal·lografia)
Química supramolecular
Polymorphism (Crystallography)
Supramolecular chemistry
Issue Date: 11-Jul-2016
Publisher: Royal Society of Chemistry
Abstract: 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 Bader's theory of "atoms-in-molecules". 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
Note: Reproducció del document publicat a:
It is part of: Crystengcomm, 2016, vol. 18, p. 6437-6443
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ISSN: 1466-8033
Appears in Collections:Articles publicats en revistes (Mineralogia, Petrologia i Geologia Aplicada)

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