dc.contributor
Agencia Estatal de Investigación
dc.contributor.author
Brotons Rufes, Artur
dc.contributor.author
Bahri-Laleh, Naeimeh
dc.contributor.author
Poater Teixidor, Albert
dc.date.accessioned
2024-06-18T13:58:17Z
dc.date.available
2024-06-18T13:58:17Z
dc.date.issued
2023-01-16
dc.identifier
http://hdl.handle.net/10256/23100
dc.identifier.uri
https://hdl.handle.net/10256/23100
dc.description.abstract
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
dc.description.abstract
We thank the Spanish Ministerio de Ciencia e Innovación for project PID2021-127423NB-I00
dc.description.abstract
Open Access funding provided thanks to the CSUC agreement with Royal Society of Chemistry (RSC)
dc.format
application/pdf
dc.publisher
Royal Society of Chemistry
dc.relation
info:eu-repo/semantics/altIdentifier/doi/10.1039/D2FD00163B
dc.relation
info:eu-repo/semantics/altIdentifier/issn/1359-6640
dc.relation
info:eu-repo/semantics/altIdentifier/eissn/1364-5498
dc.relation
PID2021127423NB-I00
dc.relation
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-127423NB-I00/ES/CATÀLISIS PREDICTIVA PARA CAMBIAR EL ORDEN SECUENCIAL ENTRE EXPERIMENTOS I CÁLCULOS/
dc.rights
Attribution 4.0 International
dc.rights
http://creativecommons.org/licenses/by/4.0/
dc.rights
info:eu-repo/semantics/openAccess
dc.source
Faraday Discussions, 2023, vol. 244, p. 252-268
dc.source
Articles publicats (D-Q)
dc.subject
Polimerització
dc.subject
Polymerization
dc.subject
Funcional de densitat, Teoria del
dc.subject
Density functionals
dc.subject
Mecanismes de reacció (Química)
dc.subject
Reaction mechanisms (Chemistry)
dc.subject
Metàtesi (Química)
dc.subject
Metathesis (Chemistry)
dc.title
H-Bonding leading to latent initiators for olefin metathesis polymerization
dc.type
info:eu-repo/semantics/article
dc.type
info:eu-repo/semantics/publishedVersion
