In a post-transition state bifurcation reaction, multiple products or intermediates are produced through a single transition state. The reaction selectivity is not determined by the energy of the transition state. To investigate what controls the selectivity of these reactions, several different reactions were investigated with molecular dynamics simulation. An exponential correlation was found between the product ratio and bond length difference of the transition state structure. This correlation is explained by an entropy effect.

Theoretical study on the selectivity of post-transition state bifurcation reactions

255th National Meeting (2018)

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