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. Author manuscript; available in PMC: 2011 Sep 8.
Published in final edited form as: J Am Chem Soc. 2010 Sep 8;132(35):12286–12298. doi: 10.1021/ja910342d

Table 3.

Calculated KIEs for asymmetric transition state models

graphic file with name nihms230309u3.jpg

Asymmetric Models
 Intrinsic KIEs
Early T.S. → Late T.S.
CN1′-NN1 (Å) 2.500 2.650 2.675 2.600 2.800
CN1′-Nu (Å) 2.800 2.700 2.650 2.350 2.350
1N-15N 1.026 1.025 1.025 1.027 1.028 1.024(2)
1′N-14C 1.047 1.013 1.012 1.054 1.040 1.014(4)
1′N-3H 1.453 1.430 1.427 1.397 1.418 1.300(3)
2′N-3H 1.093 1.103 1.105 1.081 1.107 1.099(5)
4′N-3H 1.001 1.003 1.003 0.999 1.002 0.997(2)
5′N-3H 1.037 1.035 1.035 1.037 1.037 1.020(5)
4′N-18O 0.998 0.993 0.993 0.995 0.995 0.984(5)

Intrinsic KIEs are as reported in Table 1. Calculated KIEs are determined as described in experimental. The numbers in the first two rows are bond distances Å used in the calculation. The ring geometry is 3′-exo, as explained in text.