Comparative DFT analysis of ligand and solvent effects on the mechanism of H2 activation in water mediated by half-sandwich complexes [Cp’Ru(PTA)2Cl] (Cp’ = C5H5, C5Me5; PTA = 1,3,5-triaza-7-phosphaadamantane) (Articolo in rivista)

Type

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

Label

• Comparative DFT analysis of ligand and solvent effects on the mechanism of H2 activation in water mediated by half-sandwich complexes [Cp’Ru(PTA)2Cl] (Cp’ = C5H5, C5Me5; PTA = 1,3,5-triaza-7-phosphaadamantane) (Articolo in rivista) (literal)

Anno

• 2010-01-01T00:00:00+01:00 (literal)

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

• 10.1021/om100326z (literal)

Alternative label

• Kovacs, Gabor; Rossin, Andrea; Gonsalvi, Luca; Lledos, Agusti; Peruzzini, Maurizio (2010)
  Comparative DFT analysis of ligand and solvent effects on the mechanism of H2 activation in water mediated by half-sandwich complexes [Cp’Ru(PTA)2Cl] (Cp’ = C5H5, C5Me5; PTA = 1,3,5-triaza-7-phosphaadamantane)
  in Organometallics; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
  (literal)

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

• Kovacs, Gabor; Rossin, Andrea; Gonsalvi, Luca; Lledos, Agusti; Peruzzini, Maurizio (literal)

Pagina inizio

• 5121 (literal)

Pagina fine

• 5131 (literal)

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

• 29 (literal)

Rivista

• Organometallics (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• ICCOM-CNR; UAB Barcelona, Spain (literal)

Titolo

• Comparative DFT analysis of ligand and solvent effects on the mechanism of H2 activation in water mediated by half-sandwich complexes [Cp’Ru(PTA)2Cl] (Cp’ = C5H5, C5Me5; PTA = 1,3,5-triaza-7-phosphaadamantane) (literal)

Abstract

• The activation of hydrogen by complexes [Cp0Ru(PTA)2Cl] (Cp0 =C5H5, C5Me5; PTA = 1,3,5-triaza-7-phosphaadamantane) in water was investigated in a comparative DFT study carried out using a discrete þ continuum model based on a four-water-molecule cluster. As a starting point were chosen the ?2-H2 dihydrogen complexes [Cp0Ru(PTA)2(?2-H2)]þ (1H2), which are formed initially upon reaction of the chloride precursors with hydrogen gas. A rationale for the experimental data, showing that the monohydrido complex [CpRu(PTA){PTA(H)}H]+ (4a) and the dihydrido complex [Cp*Ru(PTA)2(H)2]Cl (3b) are the stable products for the two systems, is proposed, together with an in-depth analysis of both ligand and solvent effects in the stability of the different species, leading to more general mechanistic implications for metal-mediated hydrogen activation in water. (literal)

Editore

• ACS, American chemical society (Editore)

Prodotto di

• Nuovi materiali per 'storage' e produzione di idrogeno (PM.P03.005.001) (Modulo)
• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)

Autore CNR

• MAURIZIO PERUZZINI (Unità di personale interno)
• ANDREA ROSSIN (Persona)
• LUCA GONSALVI (Unità di personale interno)

Insieme di parole chiave

• Parole chiave di "Comparative DFT analysis of ligand and solvent effects on the mechanism of H2 activation in water mediated by half-sandwich complexes [Cp’Ru(PTA)2Cl] (Cp’ = C5H5, C5Me5; PTA = 1,3,5-triaza-7-phosphaadamantane)" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)
• Nuovi materiali per 'storage' e produzione di idrogeno (PM.P03.005.001) (Modulo)

Autore CNR di

• LUCA GONSALVI (Unità di personale interno)
• MAURIZIO PERUZZINI (Unità di personale interno)
• ANDREA ROSSIN (Persona)

Editore di

• ACS, American chemical society (Editore)

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

• Organometallics (Rivista)

Insieme di parole chiave di

• Parole chiave di "Comparative DFT analysis of ligand and solvent effects on the mechanism of H2 activation in water mediated by half-sandwich complexes [Cp’Ru(PTA)2Cl] (Cp’ = C5H5, C5Me5; PTA = 1,3,5-triaza-7-phosphaadamantane)" (Insieme di parole chiave)