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. Author manuscript; available in PMC: 2010 May 27.
Published in final edited form as: J Am Chem Soc. 2009 May 27;131(20):7094–7102. doi: 10.1021/ja9001184

Table 2.

Parameters obtained from fitting procedure described in the text. The fixed-R rate constant expression is given in Eq. (1), and the dynamical rate constant expression is given in Eq. (2). The mass is M = 7.47 amu for the calculations using Eq. (2). The quantity STAT_MIN is the sum of the squares of the differences of the calculated and experimental KIEs divided by the number of data points. This quantity was minimized during the fitting procedure.

Rate constant Quinol R̄ (Å) λ (kcal/mol) ΔG0 (kcal/mol) Ω (cm−1) STAT_MIN
Fixed R UQH2 2.65 1.00 −3.67 – 9.13 × 10−4
PQH2 2.67 1.13 −3.34 – 5.06 × 10−4
Dynamical UQH2 2.65 1.01 −3.99 2865 9.26 × 10−4
PQH2 2.67 1.37 −3.71 2263 1.08 × 10−3