@article{277a16fe77a440c0b3c5654aa3ea203b,
title = "Design and reactivity of pentapyridyl metal complexes for ammonia oxidation",
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.",
author = "Johnson, {Samantha I.} and Heins, {Spencer P.} and Klug, {Christina M.} and Wiedner, {Eric S.} and Bullock, {R. Morris} and Simone Raugei",
note = "Funding Information: This work was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. PNNL is operated by Battelle for the U.S. DOE. Calculations were performed using the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility (Contract No. DE-AC02-05CH11231) and the Cascade supercomputer at EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research. Publisher Copyright: {\textcopyright} 2019 The Royal Society of Chemistry.",
year = "2019",
doi = "10.1039/c9cc01249d",
language = "English",
volume = "55",
pages = "5083--5086",
journal = "Chemical Communications",
issn = "1359-7345",
publisher = "Royal Society of Chemistry",
number = "35",
}