Designing self-assembled rosettes : why ammelineis a superior building block to melamine

dc.creatorPetelski, Andre Nicolai
dc.creatorFonseca Guerra, Célia
dc.date.accessioned2022-08-12T14:24:57Z
dc.date.available2022-08-12T14:24:57Z
dc.date.issued2019-02-01
dc.description.abstractIn 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.description.affiliationFil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.es_ES
dc.description.affiliationFil: Fonseca Guerra, Célia. Vrije Universiteit Amsterdam. Department of Theoretical Chemistry. Amsterdam Center for Multiscale Modeling; The Netherlands.es_ES
dc.description.peerreviewedPeer Reviewedes_ES
dc.formatpdfes_ES
dc.identifier.doi10.1002/open.201800210
dc.identifier.urihttp://hdl.handle.net/20.500.12272/6841
dc.language.isoenges_ES
dc.rightsopenAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/*
dc.rights.uriAtribución-NoComercial-CompartirIgual 4.0 Internacional*
dc.rights.useAcceso Abiertoes_ES
dc.subjectchemistryes_ES
dc.titleDesigning self-assembled rosettes : why ammelineis a superior building block to melaminees_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.type.versionpublisherVersiones_ES

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