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dc.contributor.author
Pamies, Silvana Carina
dc.contributor.author
Peruchena, Nelida Maria

dc.contributor.author
Petelski, Andre Nicolai

dc.date.available
2025-02-27T13:11:54Z
dc.date.issued
2024-09
dc.identifier.citation
Pamies, Silvana Carina; Peruchena, Nelida Maria; Petelski, Andre Nicolai; Probing Self-Assembly of Ammeline in Chloroform and Aqueous Media: Interplay Between Hydrogen Bonding Diversity and Dimerization; Wiley-VCH; ChemPlusChem; 89; 12; 9-2024; 1-10
dc.identifier.issn
2192-6506
dc.identifier.uri
http://hdl.handle.net/11336/255310
dc.description.abstract
Ammeline (AM) is a molecule with a very low reputation in the field of supramolecular community, but with a recently proven potential both experimentally and theoretically. In this work, dispersion-corrected density functional theory (DFT-D) computations and molecular dynamics (MD) simulations were employed to understand the aggregation mechanism of AM in chloroform and water media. Our DFT-D and MD analyses show that the most important interactions are those formed by the amine groups (−NH2) with both the pyridine-type nitrogen atoms and the carbonyl groups (C=O). In the more polar solvent, the interactions between water molecules and the C=O group prevent the AM from forming more interactions with itself. Nevertheless, four types of dimers involving N−H∙∙∙O interactions were found to exist in water solutions. The overlooked tetrel bond between endocyclic N and C atoms can also stabilize dimers in solution. Moreover, while most AM dimers are enthalpy-driven, our results indicate that the unique DD-AA dimer (D=donor, A=acceptor) that originates cyclic rosettes is entropy-driven.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley-VCH

dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
DIMERIZATION
dc.subject
HYDROGEN BONDS
dc.subject
MOLECULAR DYNAMICS
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NONCOVALENT INTERACTIONS
dc.subject
SUPRAMOLECULAR CHEMISTRY
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica

dc.subject.classification
Ciencias Químicas

dc.subject.classification
CIENCIAS NATURALES Y EXACTAS

dc.title
Probing Self-Assembly of Ammeline in Chloroform and Aqueous Media: Interplay Between Hydrogen Bonding Diversity and Dimerization
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-11-06T09:39:40Z
dc.journal.volume
89
dc.journal.number
12
dc.journal.pagination
1-10
dc.journal.pais
Alemania

dc.description.fil
Fil: Pamies, Silvana Carina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; Argentina
dc.description.fil
Fil: Peruchena, Nelida Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
dc.description.fil
Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.journal.title
ChemPlusChem
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cplu.202400436
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/cplu.202400436
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