Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/118854
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: https://doi.org/10.1039/C6CE01299J |
It is part of: | Crystengcomm, 2016, vol. 18, p. 6437-6443 |
URI: | http://hdl.handle.net/2445/118854 |
Related resource: | https://doi.org/10.1039/C6CE01299J |
ISSN: | 1466-8033 |
Appears in Collections: | Articles publicats en revistes (Mineralogia, Petrologia i Geologia Aplicada) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
668099.pdf | 2.7 MB | Adobe PDF | View/Open |
This item is licensed under a Creative Commons License