A reaction path network for Wöhler’s urea synthesis

Yosuke Sumiya, Satoshi Maeda

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

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 languageEnglish
Pages (from-to)47-50
Number of pages4
JournalChemistry Letters
Volume48
Issue number1
DOIs
Publication statusPublished - 2019
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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