January 21, 2021
Journal Article

Splitting of Multiple Hydrogen Molecules by Bioinspired Diniobium Metal Complexes: A DFT Study

Abstract

Splitting of molecular hydrogen (H2) into bridging and terminal hydrides is a common reaction process in transition metal chemistry. Herein, we propose a novel organometallic platform for cleavage of multiple H2 molecules, which combines rich redox metal centers and ligands bearing positioned pendant basic groups. Specifically, by 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 due to the formation of intramolecular dihydrogen bonds. Our results could lead to the development of novel well-defined hydrogen scavenger molecules that are able to perform reversible splitting of multiple H2 molecules.

Revised: February 15, 2021 | Published: January 21, 2021

Citation

Fantuzzi F., M.A. Nascimento, B. Ginovska, R.M. Bullock, and S. Raugei. 2021. "Splitting of Multiple Hydrogen Molecules by Bioinspired Diniobium Metal Complexes: A DFT Study." Dalton Transactions 50, no. 3:840-849. PNNL-SA-146919. doi:10.1039/D0DT03411H