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2
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33644700950
-
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note
-
p for fluorine. This is based on the acidity of p-benzoic acid in water. The value of 0.15 given in ref 1 is based on an average from 27 different reactions.
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Unpublished result
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43
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33644687988
-
-
note
-
In ref 29, 1,2,4,5-tetrafluorobenzene is shown to have the same proton affinity as pentafluorobenzene, and 1,2,3,5-tetrafluorobenzene is shown to have the same proton affinity as 1,4-difluorobenzene. If we assign the value for pentafluorobenzene from ref 4 to 1,2,4,5-tetrafluorobenzene and the value for 1,4-difluorobenzene from ref 4 to 1,2,3,5-tetrafluorobenzene, then there is good agreement between experiment and theory for all 18 compounds.
-
-
-
-
44
-
-
33644684967
-
-
note
-
The proton affinity is the negative of the enthalpy of protonation.
-
-
-
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45
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21644476886
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46
-
-
33644675119
-
-
note
-
2 = 0.99996 and rms of 11 meV, but the quadratic coefficients are small and at the limit of significance.
-
-
-
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47
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0000713174
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48
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33644663991
-
-
note
-
Potentials and charge densities were calculated using the basis set described in the text. The calculations were done at the geometry determined in the B3LYP optimizations. The MP2 densities were used in calculating the potentials, and Hartree-Fock π wave functions were used in calculating the π-electron densities.
-
-
-
-
49
-
-
33644677507
-
-
note
-
3 to define the surfaces that they displayed. In our calculations it is found that the highest density difference for the electrons on the para carbon is just above this level. The difference between their results and ours may lie in the small details of the calculations that are made apparent by their choice of this contour.
-
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51
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0004053307
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