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dc.contributor.author
Petelski, Andre Nicolai
dc.contributor.author
Fonseca Guerra, Célia
dc.date.available
2023-11-17T17:41:42Z
dc.date.issued
2022-12
dc.identifier.citation
Petelski, Andre Nicolai; Fonseca Guerra, Célia; Understanding the influence of alkali cations and halogen anions on the cooperativity of cyclic hydrogen-bonded rosettes in supramolecular stacks; Wiley VCH Verlag; Chemistry-an Asian Journal; 17; 24; 12-2022; 1-11
dc.identifier.issn
1861-4728
dc.identifier.uri
http://hdl.handle.net/11336/218397
dc.description.abstract
Hydrogen-bonded supramolecular systems are known to obtain extra stabilization from the complexation with ions, like guanine quadruplex (GQ). They experience strong hydrogen bonds due to cooperative effects. To gain deeper understanding of the interplay between ions and hydrogen-bonding cooperativity, relativistic dispersion-corrected density functional theory (DFT-D) computations were performed on triple-layer hydrogen-bonded rosettes of ammeline interacting with alkali metal cations and halides. Our results show that when ions are placed between the stacks, the hydrogen bonds are weakened but, at the same time, the cooperativity is strengthened. This phenomenon can be traced back to the shrinkage of the cavity as the ions pull the monomers closer together and therefore the distance between the monomers becomes smaller. On one hand this results in a larger steric repulsion, but on the other hand, the donor-acceptor interactions are enhanced due to the larger overlap between the donating and accepting orbitals leading to more charge donation and therefore an enhanced electrostatic attraction.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley VCH Verlag
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
CHARGE TRANSFER
dc.subject
COOPERATIVE EFFECTS
dc.subject
HYDROGEN BONDS
dc.subject
SELF-ASSEMBLY
dc.subject
STACKING INTERACTIONS
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Understanding the influence of alkali cations and halogen anions on the cooperativity of cyclic hydrogen-bonded rosettes in supramolecular stacks
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-11-15T15:53:50Z
dc.journal.volume
17
dc.journal.number
24
dc.journal.pagination
1-11
dc.journal.pais
Alemania
dc.journal.ciudad
Weinheim
dc.description.fil
Fil: Petelski, Andre Nicolai. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; Argentina. Vrije Universiteit Amsterdam; Países Bajos
dc.description.fil
Fil: Fonseca Guerra, Célia. Vrije Universiteit Amsterdam; Países Bajos
dc.journal.title
Chemistry-an Asian Journal
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/10.1002/asia.202201010
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/asia.202201010
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