Olefin Insertion into the Rhodium-Hydrogen Bond as the Step Determining the Regioselectivity of Rhodium-Catalyzed Hydroformylation of Vinyl Substrates: Comparison between Theoretical and Experimental Results (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Olefin Insertion into the Rhodium-Hydrogen Bond as the Step Determining the Regioselectivity of Rhodium-Catalyzed Hydroformylation of Vinyl Substrates: Comparison between Theoretical and Experimental Results (Articolo in rivista) (literal)

Anno

• 2001-01-01T00:00:00+01:00 (literal)

Alternative label

• Alagona* G., Ghio C., Lazzaroni R., Settambolo R. (2001)
  Olefin Insertion into the Rhodium-Hydrogen Bond as the Step Determining the Regioselectivity of Rhodium-Catalyzed Hydroformylation of Vinyl Substrates: Comparison between Theoretical and Experimental Results
  in Organometallics
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Alagona* G., Ghio C., Lazzaroni R., Settambolo R. (literal)

Pagina inizio

• 5394 (literal)

Pagina fine

• 5404 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 20 (literal)

Rivista

• Organometallics (Rivista)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• A.G., G.C. & S.R.: Institute of Quantum Chemistry and Molecular Energetics, CNR, Via Moruzzi 1, I-56124 Pisa, Italy; L.R.: Department of Chemistry and Industrial Chemistry (DCCI), University of Pisa, Via Risorgimento 35, I-56126 Pisa, Italy (literal)

Titolo

• Olefin Insertion into the Rhodium-Hydrogen Bond as the Step Determining the Regioselectivity of Rhodium-Catalyzed Hydroformylation of Vinyl Substrates: Comparison between Theoretical and Experimental Results (literal)

Abstract

• A comparison between experimental and theoretical data on regioselectivity concerning the hydroformylation of several vinyl substrates (propene, 2-methylpropene, 1-hexene, 3,3-dimethylbutene, fluoroethene, 3,3,3-trifluoropropene, vinylmethylether, allylmethylether, styrene) with unmodified rhodium catalysts is reported. Various H-Rh(CO)3-olefin complexes are examined at the B3P86/3-21G or /6-31G* level (ECP & LANL2DZ for Rh) and compared to the adducts with modified catalysts, such as H-RhPH3(CO)2. The computed geometries are in satisfactory agreement with the X-ray ones. The activation energies for the alkyl rhodium intermediate formation, computed at either level along the pathways to branched or linear aldehydes, allow one to predict the regioselectivity ratios, since they are in very good agreement with the experimental ones evaluated for the isomeric aldehydes. (literal)

Prodotto di

• Istituto per i processi chimico-fisici (IPCF) (Istituto)

Autore CNR

• GIULIANO ALAGONA (Unità di personale interno)
• CATERINA ENRICA GHIO (Persona)
• ROBERTA SETTAMBOLO (Unità di personale interno)

Insieme di parole chiave

• Parole chiave di "Olefin Insertion into the Rhodium-Hydrogen Bond as the Step Determining the Regioselectivity of Rhodium-Catalyzed Hydroformylation of Vinyl Substrates: Comparison between Theoretical and Experimental Results" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto per i processi chimico-fisici (IPCF) (Istituto)

Autore CNR di

• CATERINA ENRICA GHIO (Persona)
• GIULIANO ALAGONA (Unità di personale interno)
• ROBERTA SETTAMBOLO (Unità di personale interno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Organometallics (Rivista)

Insieme di parole chiave di

• Parole chiave di "Olefin Insertion into the Rhodium-Hydrogen Bond as the Step Determining the Regioselectivity of Rhodium-Catalyzed Hydroformylation of Vinyl Substrates: Comparison between Theoretical and Experimental Results" (Insieme di parole chiave)