Abstract
We theoretically studied reaction paths of Wöhler’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 Wöhler’s urea synthesis including the reaction selectivity.
| Original language | English |
|---|---|
| Pages (from-to) | 47-50 |
| Number of pages | 4 |
| Journal | Chemistry Letters |
| Volume | 48 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 2019 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Chemistry(all)