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Issue 3, 2021
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Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study

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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.

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

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Supplementary files

Article information


Submitted
02 Oct 2020
Accepted
17 Nov 2020
First published
20 Nov 2020

Dalton Trans., 2021,50, 840-849
Article type
Paper

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

F. Fantuzzi, M. A. C. Nascimento, B. Ginovska, R. M. Bullock and S. Raugei, Dalton Trans., 2021, 50, 840
DOI: 10.1039/D0DT03411H

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