H-Bonding leading to latent initiators for olefin metathesis polymerization

Ruthenium–NHC based catalysts, with a chelated iminium ligand trans to the N-heterocyclic carbene (NHC) ligand, that polymerize dicyclopentadiene (DCPD) at different temperatures are monitored using Density Functional Theory calculations to unveil the reaction mechanism, and subsequently how importa...

Descripción completa

Detalles Bibliográficos
Autores: Brotons Rufes, Artur, Bahri-Laleh, Naeimeh, Poater Teixidor, Albert
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2023
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/23100
Acceso en línea:http://hdl.handle.net/10256/23100
Access Level:acceso abierto
Palabra clave:Polimerització
Polymerization
Funcional de densitat, Teoria del
Density functionals
Mecanismes de reacció (Química)
Reaction mechanisms (Chemistry)
Catalitzadors
Catalysts
Metàtesi (Química)
Metathesis (Chemistry)
Alquens
Alkenes
id ES_6f59ce3f3bebdb369cb39d0b5aec0eec
oai_identifier_str oai:recercat.cat:10256/23100
network_acronym_str ES
network_name_str España
repository_id_str
spelling H-Bonding leading to latent initiators for olefin metathesis polymerizationBrotons Rufes, ArturBahri-Laleh, NaeimehPoater Teixidor, AlbertPolimeritzacióPolymerizationFuncional de densitat, Teoria delDensity functionalsMecanismes de reacció (Química)Reaction mechanisms (Chemistry)CatalitzadorsCatalystsMetàtesi (Química)Metathesis (Chemistry)AlquensAlkenesRuthenium–NHC based catalysts, with a chelated iminium ligand trans to the N-heterocyclic carbene (NHC) ligand, that polymerize dicyclopentadiene (DCPD) at different temperatures are monitored using Density Functional Theory calculations to unveil the reaction mechanism, and subsequently how important are the geometrical and electronic features vs. the non-covalent interactions in between. The balance is very fragile and H-bonds are fundamental to explain the different behaviour of latent catalysts. This computational study aims to facilitate future studies of new generations of latent initiators for olefin metathesis polymerization, with the 3D and mainly the 2D Non-Covalent Interaction plots the characterization tool for H-bondsWe thank the Spanish Ministerio de Ciencia e Innovación for project PID2021-127423NB-I00Open Access funding provided thanks to the CSUC agreement with Royal Society of Chemistry (RSC)Royal Society of ChemistryAgencia Estatal de Investigación2023info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionpeer-reviewedapplication/pdfhttp://hdl.handle.net/10256/23100http://hdl.handle.net/10256/23100Faraday Discussions, 2023, vol. 244, p. 252-268Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1039/D2FD00163Binfo:eu-repo/semantics/altIdentifier/issn/1359-6640info:eu-repo/semantics/altIdentifier/eissn/1364-5498PID2021127423NB-I00info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-127423NB-I00Attribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:recercat.cat:10256/231002026-05-29T05:05:01Z
dc.title.none.fl_str_mv H-Bonding leading to latent initiators for olefin metathesis polymerization
title H-Bonding leading to latent initiators for olefin metathesis polymerization
spellingShingle H-Bonding leading to latent initiators for olefin metathesis polymerization
Brotons Rufes, Artur
Polimerització
Polymerization
Funcional de densitat, Teoria del
Density functionals
Mecanismes de reacció (Química)
Reaction mechanisms (Chemistry)
Catalitzadors
Catalysts
Metàtesi (Química)
Metathesis (Chemistry)
Alquens
Alkenes
title_short H-Bonding leading to latent initiators for olefin metathesis polymerization
title_full H-Bonding leading to latent initiators for olefin metathesis polymerization
title_fullStr H-Bonding leading to latent initiators for olefin metathesis polymerization
title_full_unstemmed H-Bonding leading to latent initiators for olefin metathesis polymerization
title_sort H-Bonding leading to latent initiators for olefin metathesis polymerization
dc.creator.none.fl_str_mv Brotons Rufes, Artur
Bahri-Laleh, Naeimeh
Poater Teixidor, Albert
author Brotons Rufes, Artur
author_facet Brotons Rufes, Artur
Bahri-Laleh, Naeimeh
Poater Teixidor, Albert
author_role author
author2 Bahri-Laleh, Naeimeh
Poater Teixidor, Albert
author2_role author
author
dc.contributor.none.fl_str_mv Agencia Estatal de Investigación
dc.subject.none.fl_str_mv Polimerització
Polymerization
Funcional de densitat, Teoria del
Density functionals
Mecanismes de reacció (Química)
Reaction mechanisms (Chemistry)
Catalitzadors
Catalysts
Metàtesi (Química)
Metathesis (Chemistry)
Alquens
Alkenes
topic Polimerització
Polymerization
Funcional de densitat, Teoria del
Density functionals
Mecanismes de reacció (Química)
Reaction mechanisms (Chemistry)
Catalitzadors
Catalysts
Metàtesi (Química)
Metathesis (Chemistry)
Alquens
Alkenes
description Ruthenium–NHC based catalysts, with a chelated iminium ligand trans to the N-heterocyclic carbene (NHC) ligand, that polymerize dicyclopentadiene (DCPD) at different temperatures are monitored using Density Functional Theory calculations to unveil the reaction mechanism, and subsequently how important are the geometrical and electronic features vs. the non-covalent interactions in between. The balance is very fragile and H-bonds are fundamental to explain the different behaviour of latent catalysts. This computational study aims to facilitate future studies of new generations of latent initiators for olefin metathesis polymerization, with the 3D and mainly the 2D Non-Covalent Interaction plots the characterization tool for H-bonds
publishDate 2023
dc.date.none.fl_str_mv 2023
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
peer-reviewed
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/23100
http://hdl.handle.net/10256/23100
url http://hdl.handle.net/10256/23100
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/D2FD00163B
info:eu-repo/semantics/altIdentifier/issn/1359-6640
info:eu-repo/semantics/altIdentifier/eissn/1364-5498
PID2021127423NB-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-127423NB-I00
dc.rights.none.fl_str_mv Attribution 4.0 International
http://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Attribution 4.0 International
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv Faraday Discussions, 2023, vol. 244, p. 252-268
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869410489804521472
score 15,81155

Similares en LA Referencia