A detailed hybrid density functional theory (DFT) study was carried out to clarify the mechanism of Ru-catalyzed dehydrogenation of formic acid in the presence of the octahedral complexes [Ru(k4-NP3)Cl2] (1) and [Ru(k3-triphos)(MeCN)3](PF6)2 (2.PF6) [NP3 = N(CH2CH2PPh2)3, triphos = MeC(CH2PPh2)3]. It was shown that Ru-hydrido vs Ru-formato species are pivotal to bring about the efficient release of H2 and CO2 following either a metal-centered (inner sphere) or a ligand-centered (outer sphere) pathway, respectively.
Inner vs Outer-sphere Ru-catalyzed Formic Acid Dehydrogenation: A Computational Study
Manca Gabriele;Mellone Irene;Bertini Federica;Peruzzini Maurizio
;Ienco Andrea;Gonsalvi Luca
2013
Abstract
A detailed hybrid density functional theory (DFT) study was carried out to clarify the mechanism of Ru-catalyzed dehydrogenation of formic acid in the presence of the octahedral complexes [Ru(k4-NP3)Cl2] (1) and [Ru(k3-triphos)(MeCN)3](PF6)2 (2.PF6) [NP3 = N(CH2CH2PPh2)3, triphos = MeC(CH2PPh2)3]. It was shown that Ru-hydrido vs Ru-formato species are pivotal to bring about the efficient release of H2 and CO2 following either a metal-centered (inner sphere) or a ligand-centered (outer sphere) pathway, respectively.File in questo prodotto:
| File | Dimensione | Formato | |
|---|---|---|---|
|
prod_271861-doc_76375.pdf
solo utenti autorizzati
Descrizione: Inner vs Outer-sphere Ru-catalyzed Formic Acid Dehydrogenation: A Computational Study
Tipologia:
Versione Editoriale (PDF)
Licenza:
NON PUBBLICO - Accesso privato/ristretto
Dimensione
4.91 MB
Formato
Adobe PDF
|
4.91 MB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
