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- W2079200771 abstract "The [2H,S,O]+ ionic system has been studied jointly with a selected ion flow tube (SIFT) and by coupled cluster ab initio methods. Experimentally, the [2H,S,O]+ ions were generated by the reaction of SO+(X 2Πr) with C2H6, and reacted at room temperature with CH3SH, n-C3H6, HCO2H, o-C6H4F2, CF3C(O)CH3, CH2O, H2S, c-C6H12, CS2, C2H4, and SO2 comprising a series of reference bases with gas basicities ranging from 177 to 154 kcal mol-1. Thermokinetic analysis of the proton-transfer efficiencies in these reactions yields a free energy of proton detachment of 163.6 ± 2.2 kcal mol-1 for HSOH+. The results of the ab initio study are used to determine the relationship of this proton detachment energy to the various isomeric forms of [2H,S,O]+ and the two isomers HSO and SOH. The resulting best values for the gas-phase basicity and the proton affinity of HSO at 298 K are 163.6 (+4.6, −2.2) kcal mol-1 and 171.0 (+4.6, −2.4) kcal mol-1, respectively. Observation of the charge-transfer behavior of HSOH+ with the selected neutral bases restricts the recombination energy of HSOH+ to the range 9.5 ± 0.2 eV. Rate coefficients and product distributions for the reactions of HSOH+ with the bases in the bracketing study are presented and discussed, as well as the results of the ab initio study and the interpretation of the thermokinetic data. Additionally, a revised determination of the gas-phase basicity, proton affinity, and enthalpy of formation of HS2 at 298 K (from the proton-transfer reactions of HSSH+) is presented, which increases those quantities by 0.8 kcal mol-1 to 170.6 ± 2.2, 178.8 ± 2.4, and 25.8 ± 2.5 kcal mol-1, respectively." @default.
- W2079200771 created "2016-06-24" @default.
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- W2079200771 date "2000-04-26" @default.
- W2079200771 modified "2023-10-10" @default.
- W2079200771 title "Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O]<sup>+</sup> System. The Proton Affinity of HSO" @default.
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- W2079200771 doi "https://doi.org/10.1021/jp000742e" @default.
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