-
1
-
-
0042842618
-
-
In contrast, endothermic proton transfers are slow and observable only when the endothermicity is small
-
In contrast, endothermic proton transfers are slow and observable only when the endothermicity is small.
-
-
-
-
5
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0001212273
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10
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85088333610
-
-
note
-
- have singlet electronic ground states.
-
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14
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0031439958
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85088332479
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-
note
-
- generated in the manner described here must be in the triplet ground electronic state.
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0000488763
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0042341739
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85088332990
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note
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26
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0001623018
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Chesnavich, W. J.; Su, T.; Bowers, M. T. J. Chem. Phys. 1980, 72, 2641-2655. Su, T.; Chesnavich, W. J. J Chem. Phys. 1982, 76, 5183-5185.
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85088331740
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note
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-1.
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30
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0001225348
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Ferguson, E. E.; Dunkin, D. B.; Fehsenfeld, F. C. J. Chem. Phys. 1972, 57, 1459.
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31
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0042842612
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-
note
-
- is the sum of the rates of noncollisional loss, collisional electron detachment, and proton transfer. The collisional detachment rate is about 10% of the noncollisional loss rate. We obtain the proton-transfer rate by subtracting the noncollisional rate plus the collisional detachment rate (assumed to be the same as for other polyatomics) from the observed rate. The proton-transfer rate constant is obtained by dividing the proton-transfer rate by the pressure. We see protontransfer products for those reactions in which there is a significant increase in the collisional loss rate. Under these conditions, however, the protontransfer rate is the major determinant of the collisional loss rate, so we cannot tell how much, if any, collisional detachment is occurring.
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32
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0000192374
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Rinden, E.; Maricq, M. M.; Grabowski, J. J. J. Am. Chem. Soc. 1989, 111, 1203-1210.
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33
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85088332351
-
-
note
-
* level.
-
-
-
-
35
-
-
85088332727
-
-
note
-
-, using several basis sets and levels of theory, differed by about 6 kcal/mol from the experimental value. Calculated ground-state energies are correct to within 3 kcal/mol, however, suggesting that the complexation energies should be reliable to similar uncertainty.
-
-
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-
36
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0041339913
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We assume that the rate of barrier recrossing is negligible, consistent with the exothermicity of the reaction, Figure 1, and the spin change required for the reverse reaction
-
We assume that the rate of barrier recrossing is negligible, consistent with the exothermicity of the reaction, Figure 1, and the spin change required for the reverse reaction.
-
-
-
-
37
-
-
85088333248
-
-
note
-
- loss rates would not be expected to differ significantly between the two thiol complexes.
-
-
-
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38
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0004344770
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-
The Benjamin/ Cummings Publishing Co., Inc.: Menlo Park, CA
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Turro, N. J. Modern Molecular Photochemistry; The Benjamin/ Cummings Publishing Co., Inc.: Menlo Park, CA, 1978.
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44
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0042341740
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-
note
-
Frequencies for RRKM calculations were obtained using Gaussian 94 at the MP2/6-31+G*level of theory, and were scaled by 0.95.
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