Mostrar el registro sencillo del ítem
dc.contributor.author
Borosky, Gabriela Leonor
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.contributor.author
Laali, Kenneth K.
dc.date.available
2023-11-03T18:55:03Z
dc.date.issued
2022-11
dc.identifier.citation
Borosky, Gabriela Leonor; Laali, Kenneth K.; A DFT Computational and Synthetic Study of New Curcuminoidpropargyl Adducts with Pseudo-Cofacial Aryl Rings; John Wiley & Sons Ltd; ChemistrySelect; 7; 43; 11-2022; 1-10
dc.identifier.issn
2365-6549
dc.identifier.uri
http://hdl.handle.net/11336/217028
dc.description.abstract
With the aim to utilize transannular π-π interactions as a driving force to assemble cofacial π-decks, a DFT computational study was performed on the adducts resulting from coupling of curcuminoids (CURs), bearing electron-withdrawing groups (F, CF3, SCF3, OCF3) in the aryl rings, with 1,3-diphenylpropargyl moiety and its p-OMe-substituted derivatives. Detailed analysis of the structural and electronic properties of the resulting assemblies revealed the existence of intermolecular aromatic π-π stacking interactions between one pair, and in some cases two pairs, of aryl rings. Structural/electronic changes resulting from π-complexation to Ag+ (mono and bis adducts), and to Cr(CO)3 acting as π-electron sink, were also examined. Motivated by the DFT computations outcomes, the feasibility to access these adducts via a simple one-pot reaction using bismuth nitrate as catalyst was shown in representative cases, along with complexation to AgOTf via an NMR study.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Ltd
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
CURCUMINOIDS
dc.subject
DFT COMPUTATIONS
dc.subject
MODEL SYNTHESIS
dc.subject
PROPARGYL ALCOHOLS TRANSANNULAR Π-Π INTERACTIONS
dc.subject.classification
Otras Ciencias Químicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
Ciencias Químicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.title
A DFT Computational and Synthetic Study of New Curcuminoidpropargyl Adducts with Pseudo-Cofacial Aryl Rings
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-11-02T14:41:21Z
dc.journal.volume
7
dc.journal.number
43
dc.journal.pagination
1-10
dc.journal.pais
Alemania
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.description.fil
Fil: Borosky, Gabriela Leonor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.description.fil
Fil: Laali, Kenneth K.. University of Florida; Estados Unidos
dc.journal.title
ChemistrySelect
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/slct.202203127
Archivos asociados