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• W4223444015 endingPage "113706" @default.
• W4223444015 startingPage "113706" @default.
• W4223444015 abstract "Ab initio quantum chemistry calculations were performed to investigate the degradation reaction mechanism of sevoflurane radical in the presence of NO. The geometries of all the species were optimized using B3LYP/6–311++G(d, p) method. Single point energies were further calculated using QCISD(T)/6-311G(d, p). Three pathways P(1), P(2) and P(3) were found and six reaction steps were analyzed with the Gibbs barriers of 3.16, 39.45, 53.64, 49.64, 156.16 and 78.47 kJ/mol, respectively. The corresponding rate constants were also calculated. The results show that Reaction 3 is a rate-determining step of (CF3)2CHOC(O)F formation using QCISD(T)//B3LYP methods. However, this rate-determining step is probably affected by methodology errors. Reaction 6 is a rate-determining one resulting in the formation of (CF3)2CO and HCOF. These findings are helpful for understanding the atmospheric chemistry of sevoflurane radical degradation process." @default.
• W4223444015 created "2022-04-14" @default.
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• W4223444015 date "2022-06-01" @default.
• W4223444015 modified "2023-09-25" @default.
• W4223444015 title "Atmospheric chemistry of sevoflurane radical: A degradation reaction mechanism in the presence of NO from a theoretical perspective" @default.
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• W4223444015 doi "https://doi.org/10.1016/j.comptc.2022.113706" @default.
• W4223444015 hasPublicationYear "2022" @default.
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