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Title: Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere

Abstract

Criegee intermediates (i.e., carbonyl oxides with two radical sites) are known to be important atmospheric reagents; however, our knowledge of their reaction kinetics is still limited. Although experimental methods have been developed to directly measure the reaction rate constants of stabilized Criegee intermediates, the experimental results cover limited temperature ranges and do not completely agree well with one another. Here we investigate the unimolecular reaction of acetone oxide [(CH3)2COO] and its bimolecular reaction with H2O to obtain rate constants with quantitative accuracy comparable to experimental accuracy. We do this by using CCSDT(Q)/CBS//CCSD(T)-F12a/DZ-F12 benchmark results to select and validate exchange-correlation functionals, which are then used for direct dynamics calculations by variational transition state theory with small-curvature tunneling and torsional and high-frequency anharmonicity. We find that tunneling is very significant in the unimolecular reaction of (CH3)2COO and its bimolecular reaction with H2O. We show that the atmospheric lifetimes of (CH3)2COO depend on temperature and that the unimolecular reaction of (CH3)2COO is the dominant decay mode above 240 K, while the (CH3)2COO + SO2reaction can compete with the corresponding unimolecular reaction below 240 K when the SO2 concentration is 9 × 1010molecules per cubic centimeter. Here, we also find that experimental results maymore » not be sufficiently accurate for the unimolecular reaction of (CH3)2COO above 310 K. Not only does the present investigation provide insights into the decay of (CH3)2COO in the atmosphere, but it also provides an illustration of how to use theoretical methods to predict quantitative rate constants of medium-sized Criegee intermediates.« less

Authors:
 [1];  [2]; ORCiD logo [2]
+ Show Author Affiliations
  1. College of Materials Science and Engineering, Guizhou Minzu University, 550025 Guiyang, China,, Department of Chemistry, Chemical Theory Center, University of Minnesota, Minneapolis, MN 55455-0431,, Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431
  2. Department of Chemistry, Chemical Theory Center, University of Minnesota, Minneapolis, MN 55455-0431,, Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431
Publication Date:
Research Org.:
Univ. of New Mexico, Albuquerque, NM (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1439389
Alternate Identifier(s):
OSTI ID: 1540293
Grant/Contract Number:  
SC0015997; AC02-06CH11357; NERSC
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 115 Journal Issue: 24; Journal ID: ISSN 0027-8424
Publisher:
Proceedings of the National Academy of Sciences
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Science & Technology; Other Topics; atmospheric chemistry; CCSDT(Q)/CBS; density functional theory; direct dynamics; kinetics

Citation Formats

Long, Bo, Bao, Junwei Lucas, and Truhlar, Donald G. Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere. United States: N. p., 2018. Web. doi:10.1073/pnas.1804453115.
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Long, Bo, Bao, Junwei Lucas, & Truhlar, Donald G. Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere. United States. https://doi.org/10.1073/pnas.1804453115
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Long, Bo, Bao, Junwei Lucas, and Truhlar, Donald G. Tue . "Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere". United States. https://doi.org/10.1073/pnas.1804453115.
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@article{osti_1439389,
title = {Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere},
author = {Long, Bo and Bao, Junwei Lucas and Truhlar, Donald G.},
abstractNote = {Criegee intermediates (i.e., carbonyl oxides with two radical sites) are known to be important atmospheric reagents; however, our knowledge of their reaction kinetics is still limited. Although experimental methods have been developed to directly measure the reaction rate constants of stabilized Criegee intermediates, the experimental results cover limited temperature ranges and do not completely agree well with one another. Here we investigate the unimolecular reaction of acetone oxide [(CH3)2COO] and its bimolecular reaction with H2O to obtain rate constants with quantitative accuracy comparable to experimental accuracy. We do this by using CCSDT(Q)/CBS//CCSD(T)-F12a/DZ-F12 benchmark results to select and validate exchange-correlation functionals, which are then used for direct dynamics calculations by variational transition state theory with small-curvature tunneling and torsional and high-frequency anharmonicity. We find that tunneling is very significant in the unimolecular reaction of (CH3)2COO and its bimolecular reaction with H2O. We show that the atmospheric lifetimes of (CH3)2COO depend on temperature and that the unimolecular reaction of (CH3)2COO is the dominant decay mode above 240 K, while the (CH3)2COO + SO2reaction can compete with the corresponding unimolecular reaction below 240 K when the SO2 concentration is 9 × 1010molecules per cubic centimeter. Here, we also find that experimental results may not be sufficiently accurate for the unimolecular reaction of (CH3)2COO above 310 K. Not only does the present investigation provide insights into the decay of (CH3)2COO in the atmosphere, but it also provides an illustration of how to use theoretical methods to predict quantitative rate constants of medium-sized Criegee intermediates.},
doi = {10.1073/pnas.1804453115},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 24,
volume = 115,
place = {United States},
year = {Tue May 29 00:00:00 EDT 2018},
month = {Tue May 29 00:00:00 EDT 2018}
}
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