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. 2019 Sep 24;141(42):16743–16754. doi: 10.1021/jacs.9b07022

Table 7. Predicted vs Experimental Isotope Effectsa.

graphic file with name ja9b07022_0014.jpg

    SN2 KIEs
  SN1 EIEs type a type b type c expt
C1 1.001 1.082 1.036 1.066 1.034
C2 1.020 1.004 1.007 1.001 1.005
C3 1.007 1.001 1.002 0.999 1.000b
C4 1.005 1.001 1.002 1.000 1.002
C5 1.018 1.001 1.006 1.002 0.998
a

Only the type b SN2 transition states gave KIE predictions that were in good agreement with experiment. Predictions for the lowest-energy representative of each class are shown. These predictions include a Bell tunneling correction.

b

The KIE at C3 position is assumed to be 1.000.