Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/65043
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | A Curtin-Hammett mechanism for the copolymerization of ethylene and methyl acrylate monomer using a PymNox nickel catalyst as revealed by DFT computational studies |
Autor: | Ramos, Javier CSIC ORCID ; Martínez, Sonia CSIC ORCID; Cruz, Víctor L. CSIC ORCID; Martínez-Salazar, Javier CSIC ORCID | Fecha de publicación: | 2012 | Editor: | Springer Nature | Citación: | Journal of Molecular Modeling 18: 515- 523 (2012) | Resumen: | In this work, the copolymerization of ethylene and methyl acrylate (MA) as catalyzed by a new Ni-based PymNox organometallic compound was studied computationally. We recently tested the behavior of this type of catalyst in ethylene homopolymerization. Experimental results show that the unsubstituted catalyst Ni2 (aldimino PymNox catalyst) is unable to incorporate the MA monomer, whereas methyl-substituted Ni1 (acetaldimino PymNox catalyst) is able to achieve copolymerization. The reactivities of both catalysts were examined using density functional theory (DFT) models. Based on energy profiles calculated at the BP86 level, a Curtin-Hammett mechanism was proposed to explain the different reactivities of the catalysts in ethylene/MA copolymerization. Our results indicate that the methyl substituent Ni1 introduces additional steric hindrance that results in a catalyst conformation that is better suited to polar monomer incorporation. This model provides insights into the design of new catalysts to produce polar functionalized copolymers based on ethylene. © Springer-Verlag 2011. | URI: | http://hdl.handle.net/10261/65043 | DOI: | 10.1007/s00894-011-1093-5 | Identificadores: | doi: 10.1007/s00894-011-1093-5 issn: 1610-2940 |
Aparece en las colecciones: | (CFMAC-IEM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
3
checked on 21-mar-2024
WEB OF SCIENCETM
Citations
4
checked on 28-feb-2024
Page view(s)
381
checked on 18-abr-2024
Download(s)
123
checked on 18-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.