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+ values are from the logarithms of the rate constants for solvolysis of cumyl chlorides and reflect resonance effects better: Brown, H. C.; Okamoto, Y. J. Am. Chem. Soc. 1957, 79, 1913-1917.
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+ values are from the logarithms of the rate constants for solvolysis of cumyl chlorides and reflect resonance effects better: Brown, H. C.; Okamoto, Y. J. Am. Chem. Soc. 1957, 79, 1913-1917.
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+ values used in this work are from the following compilation: Hansch, C.; Leo, A.; Taft, R. W. Chem. Rev. 1991, 91, 165-195.
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+ values used in this work are from the following compilation: Hansch, C.; Leo, A.; Taft, R. W. Chem. Rev. 1991, 91, 165-195.
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A different reference reaction must be devised, something that we have been unable to do satisfactorily. However, Nau's approach17d of using Pauling's electronegativity equation would be applicable to species of types YCH=CHCH2X and of YCH=CHCH3. The problem is that full G3 calculations on the needed symmetrical YCH=CHCH2CH2CH=CHY, or the vinylogues YC6H4CH2CH2C 6H4Y, are currently too demanding
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4Y, are currently too demanding.
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108
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Good linearity with electron-donating groups and scatter with electron-withdrawing groups was also reported in plots of calculated by DFT (B3LYP functional) σ•α vs σ+ for para-substituted benzyl radicals, where σ•α measures the substituent's ability to delocalize the odd electron: Singh, N. K, Popelier, P. L. A, O'Malley, P. J. Chem. Phys. Lett. 2006, 426, 219-221
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•α measures the substituent's ability to delocalize the odd electron: Singh, N. K.; Popelier, P. L. A.; O'Malley, P. J. Chem. Phys. Lett. 2006, 426, 219-221.
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