Determination of the proton affinities of H2O and CS2 relative to C2H4
β Scribed by Bruce J. McIntosh; Nigel G. Adams; David Smith
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 627 KB
- Volume
- 148
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The forward and reverse rate coefficients for the proton transfer reactions C*H: +H20+C2H4tHrO+, C2H: +CS$C2H.,tCS2H+ and C&H++H,OXS,+H,O+ have been measured at 295 and 480 K and also at 210 K for the first of these reactions. Values of the enthalpy and entropy changes have been obtained from van 't Hoff plots. The entropy changes are found to be in excellent agreement with values calculated from ratios of rotational and translational partition functions. Using the proton affinity (PA) for C,H, of 162.6f0.5 kcal mol-' as a reference, we obtain PA(HrO)= 165.1 kO.7 and PA(C$)= 162.9kO.7 kcal mol-r.
π SIMILAR VOLUMES
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The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.