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

Proceedings of the National Academy of Sciences of the United States of America
Bo LongDonald G Truhlar

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 + SO2 reac...Continue Reading

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Citations

Sep 17, 2020·Physical Chemistry Chemical Physics : PCCP·Amit KumarPradeep Kumar
Feb 20, 2020·Proceedings of the National Academy of Sciences of the United States of America·Meirong ZengKevin R Wilson
May 25, 2021·Journal of the American Chemical Society·Bo LongDonald G Truhlar
Jul 1, 2021·The Journal of Physical Chemistry. a·Parandaman ArathalaAmitabha Sinha
Dec 22, 2020·The Journal of Physical Chemistry. a·Zhaoxu QiuMaoxia He
Aug 14, 2020·The Journal of Physical Chemistry Letters·Meirong Zeng, Kevin R Wilson
Apr 11, 2019·The Journal of Physical Chemistry. a·Xiao ShanDavid C Clary

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