Posts Tagged ‘free energy method’

Reproducibility in science: calculated kinetic isotope effects for the Baeyer-Villiger reaction.

Wednesday, July 1st, 2015

Recollect this earlier post on the topic of the Baeyer-Villiger reaction. In 1999 natural abundance kinetic isotope effects were reported[1] 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.

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References

  1. D.A. Singleton, and M.J. Szymanski, "Simultaneous Determination of Intermolecular and Intramolecular13C and2H Kinetic Isotope Effects at Natural Abundance", Journal of the American Chemical Society, vol. 121, pp. 9455-9456, 1999. http://dx.doi.org/10.1021/ja992016z