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• W4200225306 endingPage "118915" @default.
• W4200225306 startingPage "118915" @default.
• W4200225306 abstract "The oxidation mechanism, thermochemistry and kinetics of 3-hydroxy-2-butanone (3H2B) and 2-methyl-1-propanol (2M1P) initiated by NO 3 radicals were theoretically investigated at the CCSD(T)//BH&HLYP/6–311++G(d,p) level. The thermodynamic calculation results show that the channels of α -CH and α -CH 2 sites are dominant for 3H2B and 2M1P. The strategy of experiment-SAR-DFT combined was proposed for the first time to discuss reaction kinetic information. The estimated rate constants of hydroxylketones and saturated alcohols with the total carbon number of four to six were provided by using the SAR method. The revised and supplemented group substituent factors F (–CH<) and F (–CH 2 OH) were provided to the original NO 3 database, and the values obtained are 1.67 and 18.3. The rate constants for H-atom abstraction reactions of 3H2B and 2M1P with NO 3 were evaluated over the temperature range of 250–350 K to verify the experiment-SAR-DFT strategy. The calculated values of 3H2B and 2M1P are 6.93 × 10 −16 and 2.67 × 10 −15 cm 3 molecule −1 s −1 at 298 K, which are in close agreement with the reported experimental results and updated estimated values. Our theoretical research outcomes further attest that the new group substituent factor F (–CH 2 OH) is reliable. The nighttime atmospheric lifetime of 3H2B and 2M1P were estimated to be around 33 and 9 days, indicating that 3H2B has an effect on the atmospheric environment at night. The results can improve the reliability and accuracy of NO 3 radicals kinetic data required to predict the contributions of 3H2B and 2M1P to the atmospheric environment. The optimal reaction sites of 3H2B and 2M1P with NO 3 radicals were determined based on thermodynamic and kinetic data. The obtained total theoretical rate constants of two reactions at room temperature were compared with experimental results and the estimated SAR values in this manuscript. The reasons for deviations were explained to realize the strategy of experiment-SAR-DFT combination. • The mechanism, thermochemistry and kinetics of 3H2B and 2M1P initiated by NO 3 radicals were investigated. • The strategy of experiment-SAR-DFT combined was proposed to discuss reaction kinetic information. • The revised and supplemented group substituent factors F (–CH<) and F (–CH 2 OH) were provided. • The HKs and SAs with total carbon number of four to six were estimated. • The tropospheric lifetimes of 3H2B and 2M1P were predicted." @default.
• W4200225306 created "2021-12-31" @default.
• W4200225306 creator A5002940963 @default.
• W4200225306 creator A5018902432 @default.
• W4200225306 creator A5052106965 @default.
• W4200225306 creator A5082108448 @default.
• W4200225306 date "2022-02-01" @default.
• W4200225306 modified "2023-10-12" @default.
• W4200225306 title "Theoretical investigation on atmospheric reaction mechanism, kinetics and SAR estimations of four-carbon ketones and alcohols" @default.
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• W4200225306 doi "https://doi.org/10.1016/j.atmosenv.2021.118915" @default.
• W4200225306 hasPublicationYear "2022" @default.

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