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http://hdl.handle.net/2445/163123
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DC Field | Value | Language |
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dc.contributor.author | Prohens López, Rafael | - |
dc.contributor.author | Portell Bueso, Anna | - |
dc.contributor.author | Vallcorba, Oriol | - |
dc.contributor.author | Font Bardia, Ma. Mercedes | - |
dc.contributor.author | Bauzá, Antonio | - |
dc.contributor.author | Frontera, Antonio | - |
dc.date.accessioned | 2020-05-29T14:19:36Z | - |
dc.date.available | 2020-05-29T14:19:36Z | - |
dc.date.issued | 2018 | - |
dc.identifier.issn | 1466-8033 | - |
dc.identifier.uri | http://hdl.handle.net/2445/163123 | - |
dc.description.abstract | We report the X-ray solid state structures of four new squaric acid derivatives, i.e. three polymorphs of 3,4-bisIJ(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 which 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 Bader's theory of 'atoms-in-molecules' (AIM). | - |
dc.format.extent | 29 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1039/c7ce01945a | - |
dc.relation.ispartof | Crystengcomm, 2018, vol. 20, num. 2, p. 237-244 | - |
dc.relation.uri | https://doi.org/10.1039/c7ce01945a | - |
dc.rights | (c) Prohens López, Rafael et al., 2018 | - |
dc.source | Articles publicats en revistes (Mineralogia, Petrologia i Geologia Aplicada) | - |
dc.subject.classification | Polimorfisme (Cristal·lografia) | - |
dc.subject.classification | Química supramolecular | - |
dc.subject.other | Polymorphism (Crystallography) | - |
dc.subject.other | Supramolecular chemistry | - |
dc.title | Polymorphism in secondary squaramides: on the importance of π-interactions involving the four membered ring | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 693058 | - |
dc.date.updated | 2020-05-29T14:19:37Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Mineralogia, Petrologia i Geologia Aplicada) |
Files in This Item:
File | Description | Size | Format | |
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693058.pdf | 1.94 MB | Adobe PDF | View/Open |
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