State Key Lab of Loess and Quaternary Geology (SKLLQG), Institute of Earth Environment, Chinese Academy of Sciences (CAS), Xi'an, 710061, China
CAS Center for Excellence in Quaternary Science and Global Change, Xi'an, 710061, China
Yonggang Xue
State Key Lab of Loess and Quaternary Geology (SKLLQG), Institute of Earth Environment, Chinese Academy of Sciences (CAS), Xi'an, 710061, China
CAS Center for Excellence in Quaternary Science and Global Change, Xi'an, 710061, China
Zhihui Jia
School of Materials Science and Engineering, Shaanxi Normal University, Xi'an, Shaanxi, 710119, China
Wenliang Wang
School of Chemistry and Chemical Engineering, Key Laboratory for Macromolecular Science of Shaanxi Province, Shaanxi Normal University, Xi'an, Shaanxi, 710119, China
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Total article views: 2,652 (including HTML, PDF, and XML)
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Quantum chemical methods are applied to gain insight into the detailed mechanisms of OH-initiated oxidation of distinct HHPs. The dominant pathway is H-abstraction from the -OOH group in the initiation reactions of the OH radical with HOCH2OOH and HOC(CH3)2OOH. H-abstraction from -CH group is competitive with that from the -OOH group in the reaction of the OH radical with HOCH(CH3)OOH. The barrier of H-abstraction from the -OOH group is slightly increased as the methyl group number increases.
Quantum chemical methods are applied to gain insight into the detailed mechanisms of...
