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dc.contributor.author
Petelski, Andre Nicolai
dc.contributor.author
Fonseca Guerra, Célia
dc.date.available
2020-06-23T20:49:10Z
dc.date.issued
2019-11
dc.identifier.citation
Petelski, Andre Nicolai; Fonseca Guerra, Célia; Hydrogen-Bonded Rosettes of Aminotriazines for Selective-Ion Recognition; American Chemical Society; Journal of Physical Chemistry C; 124; 5; 11-2019; 3352-3363
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/108042
dc.description.abstract
Ion recognition is still an emerging topic in supramolecular chemistry and has aroused great attention in the last few years. In this work, we have examined the assemblies of selected hexameric rosettes of melamine and ammeline and their capacities to host halide and alkali ions in the gas phase and in water. Using relativistic dispersion-corrected density functional theory (DFT-D), we first studied the stability and the effect of introducing monovalent anions (Cl-, Br-, and I-) and cations (Na+, K+, and Rb+) in the center of the rosette´s cavity. Finally, we explored the interactions in two stacked rosettes with an interlayer ion. Our computations reveal that amine-substituted triazines are promising candidates for anion and cation recognition either in self-assembled monolayers or pillar array structures. The anion recognition process is governed by both the electrostatic and charge-transfer (donor-acceptor) interactions, while the cation recognition is governed by electrostatic and polarization. In addition, melamine and ammeline could constitute a potent mixture for dual-ion recognition strategies.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
ION RECOGNITION
dc.subject
SUPRAMOLECULAR CHEMISTRY
dc.subject
TRIAZINES
dc.subject
HYDROGEN BONDS
dc.subject.classification
Nano-materiales
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Nanotecnología
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INGENIERÍAS Y TECNOLOGÍAS
dc.title
Hydrogen-Bonded Rosettes of Aminotriazines for Selective-Ion Recognition
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-06-18T16:34:07Z
dc.journal.volume
124
dc.journal.number
5
dc.journal.pagination
3352-3363
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Petelski, Andre Nicolai. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Vrije Universiteit Amsterdam; Países Bajos. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; Argentina
dc.description.fil
Fil: Fonseca Guerra, Célia. Vrije Universiteit Amsterdam; Países Bajos
dc.journal.title
Journal of Physical Chemistry C
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpcc.9b09366
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b09366
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