期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 130, 期 31, 页码 10036-+出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja711365e
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资金
- NIGMS NIH HHS [GM059446] Funding Source: Medline
The decomposition of HOONO in water gives nitrate and a reactive oxidant whose identity has been debated. This oxidant has been argued to be a hydroxyl radical, but reported yields of hydroxyl-radical-trapped products range from only 0% to 40% in different experiments. Other oxidants, including the metastable HOONO*, have been proposed as intermediates. CPMD metadynamics simulations reported here show the mechanism of HOONO decomposition in water and the nature of the caged radical pair.
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