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Issue 23, 2019
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Computational prediction of pentadentate iron and cobalt complexes as a mimic of mono-iron hydrogenase for the hydrogenation of carbon dioxide to methanol

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Abstract

A series of amidate-ligated pentadentate iron and cobalt complexes with N-heterocyclic pyridinol groups were proposed and computationally screened as potential catalysts for CO2 reduction. Density functional theory calculations reveal a ligand assisted heterolytic H2 cleavage mechanism with a total free energy barrier of 23.3 kcal mol−1 for the hydrogenation of CO2 to methanol catalysed by a pentadentate Co complex with a 2-[bis(pyridine-2-ylmethyl)]amino-N-3,9-purin-2-one ligand.

Graphical abstract: Computational prediction of pentadentate iron and cobalt complexes as a mimic of mono-iron hydrogenase for the hydrogenation of carbon dioxide to methanol

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Supplementary files

Article information


Submitted
02 Apr 2019
Accepted
01 May 2019
First published
01 May 2019

Dalton Trans., 2019,48, 8034-8038
Article type
Communication

Computational prediction of pentadentate iron and cobalt complexes as a mimic of mono-iron hydrogenase for the hydrogenation of carbon dioxide to methanol

W. Wang, B. Qiu and X. Yang, Dalton Trans., 2019, 48, 8034
DOI: 10.1039/C9DT01405E

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