Theoretical Study on the Gas Phase and Gas–Liquid Interface Reaction Mechanism of Criegee Intermediates with Glycolic Acid Sulfate

Theoretical Study on the Gas Phase and Gas–Liquid Interface Reaction Mechanism of Criegee Intermediates with Glycolic Acid Sulfate

Criegee intermediates (CIs) are important zwitterionic oxidants in the atmosphere, which affect the budget of OH radicals, amines, alcohols, organic/inorganic acids, etc. In this study, quantum chemical calculation and Born–Oppenheimer molecular dynamic (BOMD) simulation were performed to show the r...

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Bibliographic Details
Main Authors:	Lei Li, Qingzhu Zhang, Yuanyuan Wei, Qiao Wang, Wenxing Wang
Format:	Article
Language:	English
Published:	MDPI AG 2023-02-01
Series:	International Journal of Molecular Sciences
Subjects:	Criegee intermediates glycolic acid sulfate gas-phase reaction aqueous-surface reaction proton transfer
Online Access:	https://www.mdpi.com/1422-0067/24/4/3355

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