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

Felipe Fantuzzi, Marco Antonio Chaer Nascimento, Bojana Ginovska, R. Morris Bullock, Simone Raugei

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)840-849
Number of pages10
JournalDalton Transactions
Volume50
Issue number3
DOIs
Publication statusPublished - Jan 21 2021

ASJC Scopus subject areas

  • Inorganic Chemistry

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