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- W2921818053 abstract "Abstract The rate coefficient for the reaction of Cl radicals with n-propanethiol has been determined at 298 K and atmospheric pressure to be: (2.37 ± 0.66) × 10−10 cm3 molecule−1 s−1. Dipropyl disulfide, sulfur dioxide, and propionaldehyde, were observed as main reaction products. The yield of formation of dipropyl disulfide was quantified. Potential energy surfaces and thermodynamic data at 298 K were calculated for the gauche and trans conformers of n-propanethiol using the CBS-QB3, M06-D3/cc-pVTZ and M06-2X/cc-pVTZ levels of theory. We concluded that the formation of the prereactive complex in which chlorine is ‘bound’ to the sulfur atom is the decisive step in the reaction paths." @default.
- W2921818053 created "2019-03-22" @default.
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- W2921818053 date "2019-05-01" @default.
- W2921818053 modified "2023-10-08" @default.
- W2921818053 title "Tropospheric degradation of propanethiol initiated by Cl radicals: Kinetics, mechanism and computational studies" @default.
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- W2921818053 doi "https://doi.org/10.1016/j.cplett.2019.03.032" @default.
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