Design and reactivity of pentapyridyl metal complexes for ammonia oxidation

Oxidation of NH 3 to N 2 by pentapyridyl metal complexes via hydrogen atom abstraction was investigated computationally. Quantum chemical analysis reveals insights on orbital symmetry requirements for efficient NH 3 oxidation. The most promising complex, [(PY5)Mo(NH 3 )] 2+ , was studied experimenta...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2019-04, Vol.55 (35), p.583-586
Main Authors: Johnson, Samantha I, Heins, Spencer P, Klug, Christina M, Wiedner, Eric S, Bullock, R. Morris, Raugei, Simone
Format: Article
Language:English
Subjects:
Ammonia
Chemical analysis
Coordination compounds
Organic chemistry
Oxidation
Quantum chemistry
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Summary:Oxidation of NH 3 to N 2 by pentapyridyl metal complexes via hydrogen atom abstraction was investigated computationally. Quantum chemical analysis reveals insights on orbital symmetry requirements for efficient NH 3 oxidation. The most promising complex, [(PY5)Mo(NH 3 )] 2+ , was studied experimentally. It shows conversion of NH 3 to N 2 upon treatment with 2,4,6-tri- tert -butylphenoxyl radical. Computational and experimental work shows that Mo pentapyridal complexes can oxidize ammonia in the presence of a chemical mediator and evolve N 2 .
ISSN:1359-7345
1364-548X
DOI:10.1039/c9cc01249d