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Designing self-assembled rosettes : why ammelineis a superior building block to melamine
dc.creator | Petelski, Andre Nicolai | |
dc.creator | Fonseca Guerra, Célia | |
dc.date.accessioned | 2022-08-12T14:24:57Z | |
dc.date.available | 2022-08-12T14:24:57Z | |
dc.date.issued | 2019-02-01 | |
dc.identifier.uri | http://hdl.handle.net/20.500.12272/6841 | |
dc.description.abstract | In supramolecular chemistry, the rational design of self-assembled systems remains a challenge. Herein, hydrogen-bonded rosettes of melamine and ammeline have been theoretically examined by using dispersion-corrected density functional theory (DFT-D). Our bonding analyses, based on quantitative Kohn Sham molecular orbital theory and corresponding energy decomposition analyses (EDA), show that ammeline is a much better building block than melamine for the fabrication of cyclic complexes based on hydrogen bonds. This superior capacity is explained by both stronger hydrogen bonding and the occurrence of a strong synergy. | es_ES |
dc.format | es_ES | |
dc.language.iso | eng | es_ES |
dc.rights | openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-sa/4.0/ | * |
dc.rights.uri | Atribución-NoComercial-CompartirIgual 4.0 Internacional | * |
dc.subject | chemistry | es_ES |
dc.title | Designing self-assembled rosettes : why ammelineis a superior building block to melamine | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.description.affiliation | Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina. | es_ES |
dc.description.affiliation | Fil: Fonseca Guerra, Célia. Vrije Universiteit Amsterdam. Department of Theoretical Chemistry. Amsterdam Center for Multiscale Modeling; The Netherlands. | es_ES |
dc.description.peerreviewed | Peer Reviewed | es_ES |
dc.type.version | publisherVersion | es_ES |
dc.rights.use | Acceso Abierto | es_ES |
dc.identifier.doi | 10.1002/open.201800210 |