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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 2.

Calculated KIEs for symmetric transition state models

graphic file with name nihms230309u2.jpg

Symmetric Models
 Intrinsic KIEs
Associative → Dissociative
CN1′-NN1 (Å) 2.300 2.500 2.650* 2.675 2.725 3.55
CN1′-Nu (Å) 2.300 2.500 2.650* 2.675 2.725 3.48
1N-15N 1.023 1.025 1.025* 1.025 1.025 1.027 1.024(2)
1′N-14C 1.081 1.057 1.013* 1.012 1.010 0.998 1.014(4)
1′N-3H 1.309 1.411 1.424* 1.429 1.441 1.514 1.300(3)
2′N-3H 1.018 1.077 1.099* 1.106 1.117 1.196 1.099(5)
4′N-3H 0.994 1.002 1.003* 1.003 1.004 1.023 0.997(2)
5′N-3H 1.035 1.034 1.035* 1.035 1.036 1.029 1.020(5)
4′N-18O 0.995 0.995 0.993* 0.993 0.993 0.992 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 in Å used in the calculation. The ring geometry is 3′-exo, as explained in text. Asterisked represent best fit to experimental KIEs, shown at far right row.