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

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

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

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.

Original language	English
Pages (from-to)	5083-5086
Number of pages	4
Journal	Chemical Communications
Volume	55
Issue number	35
DOIs	https://doi.org/10.1039/c9cc01249d
Publication status	Published - Jan 1 2019

ASJC Scopus subject areas

Catalysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
Chemistry(all)
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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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.",

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AU - Raugei, Simone

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