Reaction pathway and free energy barrier for urea elimination in aqueous solution

Min Yao, Xi Chen, Chang Guo Zhan

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

To accurately predict the free energy barrier for urea elimination in aqueous solution, we examined the reaction coordinates for the direct and water-assisted elimination pathways, and evaluated the corresponding free energy barriers by using the surface and volume polarization for electrostatics (SVPE) model-based first-principles electronic-structure calculations. Based on the computational results, the water-assisted elimination pathway is dominant for urea elimination in aqueous solution, and the corresponding free energy barrier is 25.3 kcal/mol. The free energy barrier of 25.3 kcal/mol predicted for the dominant reaction pathway of urea elimination in aqueous solution is in good agreement with available experimental kinetic data.

Original languageEnglish
Pages (from-to)143-146
Number of pages4
JournalChemical Physics Letters
Volume625
DOIs
StatePublished - Apr 1 2015

Bibliographical note

Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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