dc.contributor
Ministerio de Economía y Competitividad (Espanya)
dc.contributor.author
Luque Urrutia, Jesús Antonio
dc.contributor.author
Gimferrer Andrés, Martí
dc.contributor.author
Casals Cruañas, Èric
dc.contributor.author
Poater Teixidor, Albert
dc.date.accessioned
2024-06-18T13:53:16Z
dc.date.available
2024-06-18T13:53:16Z
dc.date.issued
2017-12-14
dc.identifier
http://hdl.handle.net/10256/14769
dc.identifier.uri
https://hdl.handle.net/10256/14769
dc.description.abstract
Density functional theory (DFT) calculations have been used to investigate the behavior of different transition metals from Groups 8 (Fe and Ru) and 9 (Co and Rh) in an already well-known catalytic mechanism, which is based on an Ru(SIMes)(PPh3)Cl2=CH(Ph) complex. As expected, Ru has proven to perform better than their Fe, Co, and Rh counterparts. Even though the topographic steric maps analysis shows no difference in sterical hindrance for any of the metal centers, geometrically, the Fe-based species show a high rigidity with shorter and stronger bonds confirmed by Mayer Bond Orders. The systems bearing Co as a metallic center might present a reactivity that is, surprisingly, too high according to conceptual DFT, which would consequently be a drawback for the formation of the fundamental species of the reaction pathway: the metallacycle intermediate
dc.description.abstract
A.P. thanks the Spanish MINECO for a project CTQ2014-59832-JIN and Xarxa de Química Teòrica i Computacional for a VALCHEM2016 project
dc.format
application/pdf
dc.publisher
MDPI (Multidisciplinary Digital Publishing Institute)
dc.relation
info:eu-repo/semantics/altIdentifier/doi/10.3390/catal7120389
dc.relation
info:eu-repo/semantics/altIdentifier/eissn/2073-4344
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-59832-JIN/ES/ESCANEO COMPUTACIONAL DE RELACIONES ESTRUCTURA%2FACTIVIDAD DE CATALIZADORES DE OXIDACION DEL AGUA PARA LA GENERACION DE H2/
dc.rights
Attribution 4.0 Spain
dc.rights
http://creativecommons.org/licenses/by/4.0/es/
dc.rights
info:eu-repo/semantics/openAccess
dc.source
Catalysts, 2017, vol. 7, núm. 12, p. 389-401
dc.source
Articles publicats (D-Q)
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
In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co
dc.type
info:eu-repo/semantics/article
dc.type
info:eu-repo/semantics/publishedVersion
