Dataset, Otros (other).

Moving from Classical Ru-NHC to Neutral or Charged Rh-NHC Based Catalysts in Olefin Metathesis [dades de recerca]

Recercat. Dipósit de la Recerca de Catalunya
oai:recercat.cat:2072/323948
Recercat. Dipósit de la Recerca de Catalunya
  • Poater Teixidor, Albert
Dades associades a l'article publicat a la revista Molecules disponible a https://doi.org/10.3390/molecules21020177, Coordinate data sets and absolute energy (in a.u.), 3D structure for DFT optimized complexes with selected distances (in Å)., Conjunts de dades de coordenades i energia absoluta (a.u.), estructura 3D per a complexos optimitzats DFT amb distàncies seleccionades (en Å)
 
DOI: http://hdl.handle.net/10256/12970
Recercat. Dipósit de la Recerca de Catalunya
oai:recercat.cat:2072/323948

HANDLE: http://hdl.handle.net/10256/12970
Recercat. Dipósit de la Recerca de Catalunya
oai:recercat.cat:2072/323948
 
Ver en: http://hdl.handle.net/10256/12970
Recercat. Dipósit de la Recerca de Catalunya
oai:recercat.cat:2072/323948

DUGiDocs – Universitat de Girona
oai:dugi-doc.udg.edu:10256/12970
Publicación. Artículo científico (article). 2016

MOVING FROM CLASSICAL RU-NHC TO NEUTRAL OR CHARGED RH-NHC BASED CATALYSTS IN OLEFIN METATHESIS

DUGiDocs – Universitat de Girona
  • Poater Teixidor, Albert
Considering the versatility of oxidation states of rhodium together with the successful background of ruthenium-N-heterocyclic carbene based catalysts in olefin metathesis, it is envisaged the exchange of the ruthenium of the latter catalysts by rhodium, bearing an open-shell neutral rhodium center, or a +1 charged one. In the framework of in silico experiments, density functional theory (DFT) calculations have been used to plot the first catalytic cycle that as a first step includes the release of the phosphine. DFT is, in this case, the tool that allows the discovery of the less endergonic reaction profile from the precatalytic species for the neutral catalyst with respect to the corresponding ruthenium one; increasing the endergonic character when dealing with the charged system, A.P. thanks the Spanish MINECO for a project CTQ2014-59832-JIN, and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)




Recercat. Dipósit de la Recerca de Catalunya
oai:recercat.cat:2072/372694
Publicación. Artículo científico (article).

MOVING FROM CLASSICAL RU-NHC TO NEUTRAL OR CHARGED RH-NHC BASED CATALYSTS IN OLEFIN METATHESIS

Recercat. Dipósit de la Recerca de Catalunya
  • Poater Teixidor, Albert
Considering the versatility of oxidation states of rhodium together with the successful background of ruthenium-N-heterocyclic carbene based catalysts in olefin metathesis, it is envisaged the exchange of the ruthenium of the latter catalysts by rhodium, bearing an open-shell neutral rhodium center, or a +1 charged one. In the framework of in silico experiments, density functional theory (DFT) calculations have been used to plot the first catalytic cycle that as a first step includes the release of the phosphine. DFT is, in this case, the tool that allows the discovery of the less endergonic reaction profile from the precatalytic species for the neutral catalyst with respect to the corresponding ruthenium one; increasing the endergonic character when dealing with the charged system, A.P. thanks the Spanish MINECO for a project CTQ2014-59832-JIN, and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)




DUGiDocs – Universitat de Girona
oai:dugi-doc.udg.edu:10256/17256
Dataset, Otros (other). 2016

MOVING FROM CLASSICAL RU-NHC TO NEUTRAL OR CHARGED RH-NHC BASED CATALYSTS IN OLEFIN METATHESIS [DADES DE RECERCA]

DUGiDocs – Universitat de Girona
  • Poater Teixidor, Albert
Dades associades a l'article: Poater, A. (2016). Moving from Classical Ru-NHC to Neutral or Charged Rh-NHC Based Catalysts in Olefin Metathesis. Molecules, 21, 177. Disponible a https://doi.org/10.3390/molecules21020177, Coordinate data sets and absolute energy (in a.u.), 3D structure for DFT optimized complexes with selected distances (in Å)., Conjunts de dades de coordenades i energia absoluta (a.u.), estructura 3D per a complexos optimitzats DFT amb distàncies seleccionades (en Å)




Recercat. Dipósit de la Recerca de Catalunya
oai:recercat.cat:2072/323948
Dataset, Otros (other).

MOVING FROM CLASSICAL RU-NHC TO NEUTRAL OR CHARGED RH-NHC BASED CATALYSTS IN OLEFIN METATHESIS [DADES DE RECERCA]

Recercat. Dipósit de la Recerca de Catalunya
  • Poater Teixidor, Albert
Dades associades a l'article publicat a la revista Molecules disponible a https://doi.org/10.3390/molecules21020177, Coordinate data sets and absolute energy (in a.u.), 3D structure for DFT optimized complexes with selected distances (in Å)., Conjunts de dades de coordenades i energia absoluta (a.u.), estructura 3D per a complexos optimitzats DFT amb distàncies seleccionades (en Å)