dc.contributor
Agencia Estatal de Investigación
dc.contributor.author
Castanyer, Cristina
dc.contributor.author
Artigas Ruf, Albert
dc.contributor.author
Insa Carreras, Nil
dc.contributor.author
Solà i Puig, Miquel
dc.contributor.author
Pla i Quintana, Anna
dc.date.accessioned
2024-06-18T13:59:06Z
dc.date.available
2024-06-18T13:59:06Z
dc.date.issued
2024-02-20
dc.identifier
http://hdl.handle.net/10256/24630
dc.identifier.uri
https://hdl.handle.net/10256/24630
dc.description.abstract
In this study we present a method for functionalizing C60 through a Rh-catalyzed cyclization reaction with 1,6-enynes, resulting in the formation of a fused bicyclic structure. Additionally, fullerene derivatives are further functionalized through regioselective photooxygenation reactions. Our DFT calculations reveal two distinct reaction pathways: one involving rhodium-catalyzed cycloisomerization of the enyne followed by Diels-Alder with C60, and the other featuring a rhodium-catalyzed [2+2+2] cycloaddition of enyne and C60 followed by isomerization. Surprisingly, both pathways exhibit nearly identical energy barriers. However, experimental tests indicate that the predominant pathway varies depending on the substitution motifs of the substrates
dc.description.abstract
Ministerio de Ciencia e Innovación EU. Grant Numbers: PID2020-113711GB-I00, MCIN/AEI/10.13039/50110001103 NextGenerationEU; Generalitat de Catalunya. Grant Number: 2021-SGR-623
dc.description.abstract
Open Access funding provided thanks to the CRUE-CSIC agreement with Wiley
dc.format
application/pdf
dc.relation
info:eu-repo/semantics/altIdentifier/doi/10.1002/adsc.202301189
dc.relation
info:eu-repo/semantics/altIdentifier/issn/1615-4150
dc.relation
info:eu-repo/semantics/altIdentifier/eissn/1615-4169
dc.relation
PID2020-113711GB-I00
dc.relation
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/
dc.rights
Attribution-NonCommercial-NoDerivatives 4.0 International
dc.rights
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights
info:eu-repo/semantics/openAccess
dc.source
Advanced Synthesis & Catalysis (ASC), 2024, vol. 366, núm. 4, p. 862-869
dc.source
Articles publicats (D-Q)
dc.subject
Ciclització (Química)
dc.subject
Ring formation (Chemistry)
dc.subject
Reaccions químiques
dc.subject
Chemical reactions
dc.subject
Funcional de densitat, Teoria del
dc.subject
Density functionals
dc.title
Rh-Catalyzed Cycloaddition of C60 with Enynes: Unveiling the Mechanistic Pathway
dc.type
info:eu-repo/semantics/article
dc.type
info:eu-repo/semantics/publishedVersion
