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The B3LYP data are available in the Supporting Information
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The B3LYP data are available in the Supporting Information.
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48
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The acidity of certain positions can be estimated from the corresponding s-character according to the following relationship: pK = 83.12 - 1.33(%s). (a) Maksic, Z. B.; Eckert-Maksic, M. Tetrahedron 1969, 25, 5113-5126. (b) Merill, G. N.; Kass, S. R. J. Phys. Chem. 1996, 100, 17465-17471.
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The acidity of certain positions can be estimated from the corresponding s-character according to the following relationship: pK = 83.12 - 1.33(%s). (a) Maksic, Z. B.; Eckert-Maksic, M. Tetrahedron 1969, 25, 5113-5126. (b) Merill, G. N.; Kass, S. R. J. Phys. Chem. 1996, 100, 17465-17471.
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13C-H + 455.3, which is taken from ref 33.
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MP2 calculations were not carried out because they typically give poor results for electron affinities, whereas B3LYP values are usually quite good. For example, see Merrill, G. N.; Kass S. R. J. Am. Chem. Soc. 1997, 119, 12322-12337.
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0342545352
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note
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For consistency sake, we have used the same numbering scheme for 1 as for 1H, 1α, and 1β. As a result, C8 is the anionic carbon in 1.
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