Reaction of Criegee Intermediate with Nitric Acid at the Air-Water Interface

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Date: Apr. 11, 2018
From: Journal of the American Chemical Society(Vol. 140, Issue 14)
Publisher: American Chemical Society
Document Type: Report
Length: 87 words

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Abstract :

Born-Oppenheimer molecular dynamics simulations and two-layer ONIOM (QM:MM) in an electronic embedding scheme are employed to study the reaction and the spectroscopic signal of anti-CH3CHOO with nitric acid (HNO3) at the air-water interface.The results reveal that on the water surface, the HNO3-mediated hydration of anti-CH3CHOO is the most dominant pathway.The ONIOM calculations suggest that the N-O stretching bands around 1600-1200 cm-1 and NO2 bending band around 750 cm-1 in nitrooxyethyl hydroperoxide could be used as spectroscopic markers for distinguishing it from hydrooxyethyl hydroperoxide on the water surface.

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Gale Document Number: GALE|A540756755