Show simple item record

Catalytic activity of a new Ru(ii) complex for the hydrogen transfer reaction of acetophenone and: N -benzylideneaniline: Synthesis, characterization and relativistic DFT approaches

Authordc.contributor.authorPérez-Zúñiga, C. 
Authordc.contributor.authorNegrete-Vergara, C. 
Authordc.contributor.authorYáñez, Mauricio 
Authordc.contributor.authorAguirre, Pedro 
Authordc.contributor.authorZúñiga, César A. 
Authordc.contributor.authorCantero-López, Plinio 
Authordc.contributor.authorArratia-Pérez, Ramiro 
Authordc.contributor.authorMoya, Sergio A. 
Admission datedc.date.accessioned2019-10-22T03:10:10Z
Available datedc.date.available2019-10-22T03:10:10Z
Publication datedc.date.issued2019
Cita de ítemdc.identifier.citationNew Journal of Chemistry, Volumen 43, Issue 26, 2019, Pages 10545-10553
Identifierdc.identifier.issn13699261
Identifierdc.identifier.issn11440546
Identifierdc.identifier.other10.1039/c8nj06250a
Identifierdc.identifier.urihttp://repositorio.uchile.cl/handle/2250/171880
Abstractdc.description.abstractThe synthesis and characterization of a new ruthenium(ii) complex containing a hemilabile P^N-ligand are reported. The catalytic activity of this complex was evaluated in the hydrogen transfer reaction of acetophenone and N-benzylideneaniline achieving conversions around 35 and 96% respectively. Condensed Fukui functions in a relativistic DFT scheme show that the regions for the electrophilic (f-) and nucleophilic (f+) attack are Cl- in the axial position, regions belonging to the P^N ligand and the metal center. The lability of the ligands is determined using different theoretical approaches like Morokuma-Ziegler energy decomposition analysis combined with the Extended Transition State with Natural Orbitals of Chemical Valence (ETS-NOCV). The major lability for the -Cl ligand (protic environment) is ideal for designing a new ruthenium hydride complex, suitable for catalytic applications. The σ-donation determines the degree of covalence of the chemical bond involving a lower trend to dissociate, as is the case of the P^N-ligand. The most important excitation energies appear in the region between 250 and 410 nm and are assigned to ligand to ligand charge transfer (LLCT) and metal to ligand charge transfer (MLCT) transitions.
Lenguagedc.language.isoen
Publisherdc.publisherRoyal Society of Chemistry
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
Sourcedc.sourceNew Journal of Chemistry
Keywordsdc.subjectCatalysis
Keywordsdc.subjectChemistry (all)
Keywordsdc.subjectMaterials Chemistry
Títulodc.titleCatalytic activity of a new Ru(ii) complex for the hydrogen transfer reaction of acetophenone and: N -benzylideneaniline: Synthesis, characterization and relativistic DFT approaches
Document typedc.typeArtículo de revista
Catalogueruchile.catalogadorSCOPUS
Indexationuchile.indexArtículo de publicación SCOPUS
uchile.cosechauchile.cosechaSI


Files in this item

Icon

This item appears in the following Collection(s)

Show simple item record

Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile