Recollect this earlier post on the topic of the Baeyer-Villiger reaction. In 1999 natural abundance kinetic isotope effects were reported and I set out to calculate the values predicted for a particular model constructed using Quantum mechanics. This comparison of measurement and calculation is nowadays a standard verification of both experiment and theory. When the two disagree either the computational model is wrong or incomplete, or the remoter possibility that there is something not understood about the experiment.
- D.A. Singleton, and M.J. Szymanski, " Simultaneous Determination of Intermolecular and Intramolecular 13 C and 2 H Kinetic Isotope Effects at Natural Abundance ", J. Am. Chem. Soc., vol. 121, pp. 9455-9456, 1999. http://dx.doi.org/10.1021/ja992016z