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

被引：3

作者：

Li, Lei ^{[1
]}

Zhang, Qingzhu ^{[1
]}

Wei, Yuanyuan ^{[1
]}

Wang, Qiao ^{[1
]}

Wang, Wenxing ^{[1
]}

机构：

[1] Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2023年 / 24卷 / 04期

基金：

中国国家自然科学基金;

关键词：

Criegee intermediates; glycolic acid sulfate; gas-phase reaction; aqueous-surface reaction; proton transfer; SECONDARY ORGANIC AEROSOL; ORGANOSULFATE FORMATION; ATMOSPHERIC AEROSOLS; POTENTIAL SOURCE; CHEMISTRY; TEMPERATURE; KINETICS; HYDROPEROXIDES; OZONOLYSIS; PEROXIDES;

D O I：

10.3390/ijms24043355

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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 reaction mechanisms of C2 CIs with glycolic acid sulfate (GAS) at the gas-phase and gas-liquid interface, respectively. The results indicate that CIs can react with COOH and OSO3H groups of GAS and generate hydroperoxide products. Intramolecular proton transfer reactions occurred in the simulations. Moreover, GAS acts as a proton donor and participates in the hydration of CIs, during which the intramolecular proton transfer also occurs. As GAS widely exists in atmospheric particulate matter, the reaction with GAS is one of the sink pathways of CIs in areas polluted by particulate matter.

引用

页数：11

共 63 条

[1] Formation of a Criegee intermediate in the low-temperature oxidation of dimethyl sulfoxide [J].

Asatryan, Rubik ;

Bozzelli, Joseph W. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (13) :1769-1780

[2] The Reaction between CH3O2 and OH Radicals: Product Yields and Atmospheric Implications [J].

Assaf, Emmanuel ;

Sheps, Leonid ;

Whalley, Lisa ;

Heard, Dwayne ;

Tomas, Alexandre ;

Schoemaecker, Coralie ;

Fittschen, Christa .

ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2017, 51 (04) :2170-2177

[3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[4] Organosulfates in Ambient Aerosol: State of Knowledge and Future Research Directions on Formation, Abundance, Fate, and Importance [J].

Brueggemann, Martin ;

Xu, Rongshuang ;

Tilgner, Andreas ;

Kwong, Kai Chung ;

Mutzel, Anke ;

Poon, Hon Yin ;

Otto, Tobias ;

Schaefer, Thomas ;

Poulain, Laurent ;

Chan, Man Nin ;

Herrmann, Hartmut .

ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2020, 54 (07) :3767-3782

[5] Water effects on atmospheric reactions [J].

Buszek, Robert J. ;

Francisco, Joseph S. ;

Anglada, Josep M. .

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2011, 30 (03) :335-369

[6] Criegee Intermediate Reactions with Carboxylic Acids: A Potential Source of Secondary Organic Aerosol in the Atmosphere [J].

Chhantyal-Pun, Rabi ;

Rotavera, Brandon ;

McGillen, Max R. ;

Khan, M. Anwar H. ;

Eskola, Arkke J. ;

Caravan, Rebecca L. ;

Blacker, Lucy ;

Tew, David P. ;

Osborn, David L. ;

Percival, Carl J. ;

Taatjes, Craig A. ;

Shallcross, Dudley E. ;

Orr-Ewing, Andrew J. .

ACS EARTH AND SPACE CHEMISTRY, 2018, 2 (08) :833-842

[7] Temperature-Dependence of the Rates of Reaction of Trifluoroacetic Acid with Criegee Intermediates [J].

Chhantyal-Pun, Rabi ;

McGillen, Max R. ;

Beames, Joseph M. ;

Khan, M. Anwar H. ;

Percival, Carl J. ;

Shallcross, Dudley E. ;

Orr-Ewing, Andrew J. .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2017, 56 (31) :9044-9047

[8] Kinetics of the Reactions of CH2OO with Acetone, α-Diketones, and β-Diketones [J].

Cornwell, Zachary A. ;

Harrison, Aaron W. ;

Murray, Craig .

JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 125 (39) :8557-8571

[9] MECHANISM OF OZONOLYSIS [J].

CRIEGEE, R .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1975, 14 (11) :745-752

[10] Contributions of organic peroxides to secondary aerosol formed from reactions of monoterpenes with O3 [J].

Docherty, KS ;

Wu, W ;

Lim, YB ;

Ziemann, PJ .

ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2005, 39 (11) :4049-4059

← 1 2 3 4 5 6 7 →