Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study.
Dalton Trans
; 50(3): 840-849, 2021 Jan 21.
Article
in En
| MEDLINE
| ID: mdl-33237062
ABSTRACT
Splitting of molecular hydrogen (H2) into bridging and terminal hydrides is a common step in transition metal chemistry. Herein, we propose a novel organometallic platform for cleavage of multiple H2 molecules, which combines metal centers capable of stabilizing multiple oxidation states, and ligands bearing positioned pendant basic groups. Using quantum chemical modeling, we show that low-valent, early transition metal diniobium(ii) complexes with diphosphine ligands featuring pendant amines can favorably uptake up to 8 hydrogen atoms, and that the energetics are favored by the formation of intramolecular dihydrogen bonds. This result suggests new possible strategies for the development of hydrogen scavenger molecules that are able to perform reversible splitting of multiple H2 molecules.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Dalton Trans
Journal subject:
QUIMICA
Year:
2021
Document type:
Article
Affiliation country:
Brazil