Density Functional Study of CO Insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH3)2 (Articolo in rivista)

Type

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

Label

• Density Functional Study of CO Insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH3)2 (Articolo in rivista) (literal)

Anno

• 2000-01-01T00:00:00+01:00 (literal)

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

• 10.1021/om0006460 (literal)

Alternative label

• F. De Angelis, A. Sgamellotti , N. Re (2000)
  Density Functional Study of CO Insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH3)2
  in Organometallics
  (literal)

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

• F. De Angelis, A. Sgamellotti , N. Re (literal)

Pagina inizio

• 4904 (literal)

Pagina fine

• 4911 (literal)

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

• http://pubs.acs.org/doi/abs/10.1021/om0006460 (literal)

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

• 19 (literal)

Rivista

• Organometallics (Rivista)

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

• 23 (literal)

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

• F. De Angelis and A. Sgamellotti: Dipartimento di Chimica e Centro di Studio CNR per il Calcolo Intensivo in Scienze Molecolari, Università di Perugia, I-06123 Perugia, Italy N. Re Facoltà di Farmacia, Università G. D'Annunzio, I-66100 Chieti, Italy (literal)

Titolo

• Density Functional Study of CO Insertion into the Metal-Alkyl Bond in Bis(cyclopentadienyl)-Zr-(CH3)2 (literal)

Abstract

• The migratory insertion reaction of CO into the zirconium-alkyl bond in bis(cyclopentadienyl)-Zr-(CH3)2 has been investigated by means of density functional calculations. CO coordination processes prior to insertion have been analyzed considering both the case of \"lateral\" and \"central\" coordination, finding lateral coordination, leading to a O-outside arrangement of the ensuming acyl complex, to be thermodynamically and kinetically favored. The relative stability of the O-outside and O-inside ?2-bound acyl complexes has been investigated, finding the O-inside isomer to be the most stable by 2.9 kcal/mol, with an energy barrier for the conversion between the two acyl isomers of 12.2 kcal/mol, in excellent agreement with available experimental data. Finally, the insertion of the residual alkyl group into the acyl moiety, leading to a ?2-bound ketone, has been investigated. (literal)

Prodotto di

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR

• ANTONIO SGAMELLOTTI (Unità di personale esterno)
• FILIPPO DE ANGELIS (Persona)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR di

• FILIPPO DE ANGELIS (Persona)
• ANTONIO SGAMELLOTTI (Unità di personale esterno)

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

• Organometallics (Rivista)