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Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study

Fantuzzi, Felipe, Nascimento, Marco A. C., Ginovska, Bojana, Bullock, R. Morris, Raugei, Simone (2020) Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study. Dalton Transactions, . ISSN 1477-9226. (doi:10.1039/D0DT03411H) (KAR id:98533)

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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.

Item Type: Article
DOI/Identification number: 10.1039/D0DT03411H
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Funders: National Council for Scientific and Technological Development (
Coordenação de Aperfeicoamento de Pessoal de Nível Superior (
Alexander von Humboldt Foundation (
Depositing User: Felipe Fantuzzi
Date Deposited: 30 Nov 2022 15:21 UTC
Last Modified: 06 Dec 2022 15:14 UTC
Resource URI: (The current URI for this page, for reference purposes)
Fantuzzi, Felipe:
Nascimento, Marco A. C.:
Ginovska, Bojana:
Bullock, R. Morris:
Raugei, Simone:
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