A Reaction Path Network for Wohler's Urea Synthesis

We theoretically studied reaction paths of Wohler's urea synthesis using the artificial force induced reaction method and the rate constant matrix contraction method. The systematic search resulted in a reaction path network consisting of 885 local minima. The network includes not only paths giving the main product, urea, but also those leading to a byproduct, carbonic acid. The reaction path network thus provided an entire picture of the mechanism of Wohler's urea synthesis including the reaction selectivity.