Design and reactivity of pentapyridyl metal complexes for ammonia oxidation

Samantha I. Johnson; Spencer P. Heins; Christina M. Klug; Eric S. Wiedner; R. Morris Bullock; Simone Raugei

doi:10.1039/C9CC01249D

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Design and reactivity of pentapyridyl metal complexes for ammonia oxidation†

Samantha I. Johnson,

^a Spencer P. Heins,^a Christina M. Klug,^a Eric S. Wiedner,

*^a R. Morris Bullock

^a and Simone Raugei

*^a

Author affiliations

* Corresponding authors

^a Center for Molecular Electrocatalysis, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA
E-mail: Eric.Wiedner@pnnl.gov, Simone.Raugei@ppnl.gov

Abstract

Oxidation of NH₃ to N₂ by pentapyridyl metal complexes via hydrogen atom abstraction was investigated computationally. Quantum chemical analysis reveals insights on orbital symmetry requirements for efficient NH₃ oxidation. The most promising complex, [(PY5)Mo(NH₃)]²⁺, was studied experimentally. It shows conversion of NH₃ to N₂ upon treatment with 2,4,6-tri-tert-butylphenoxyl radical.

This article is part of the themed collection: Frontiers in Proton Coupled Electron Transfer (PCET)

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DOI: https://doi.org/10.1039/C9CC01249D
Article type: Communication
Submitted: 13 Feb 2019
Accepted: 04 Apr 2019
First published: 08 Apr 2019

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Chem. Commun., 2019,55, 5083-5086

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Design and reactivity of pentapyridyl metal complexes for ammonia oxidation

S. I. Johnson, S. P. Heins, C. M. Klug, E. S. Wiedner, R. M. Bullock and S. Raugei, Chem. Commun., 2019, 55, 5083 DOI: 10.1039/C9CC01249D

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Chemical Communications

Design and reactivity of pentapyridyl metal complexes for ammonia oxidation†

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Design and reactivity of pentapyridyl metal complexes for ammonia oxidation

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