A Quantification of the Soai Reaction

摘要

A kinetic and thermodynamic model of the Soai reaction is presented. This allows the quantitative determination of five rates constants and one equilibrium constant. The model is realistic as it integrates the results of the most recently published XRD structural data and DFT calculations and selected experimental kinetic data. Equipped with the extracted parameters from the numerical fitting of the time evolution of both the substrate concentration and the enantiomeric excess, the model was able to mimic strong asymmetric amplification from extremely low initial enantiomeric excess and spontaneous mirror-image symmetry breaking under "zero-catalyst" conditions. It also reproduces the crystallization conditions by exhibiting the preferential accumulation of the corresponding oligomeric species in solution. An important point is also illustrated: the autocatalytic asymmetric amplification is not located on the expected easily detectable dimers but on the less concentrated tetrameric species.