Formation of glycine from HCN and H2O: A computational mechanistic study

Hyun Moo Lee, Joong Chul Choe

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

The potential energy surfaces for the formation of glycine from HCN and H2O were determined from CBS-QB3 calculations. After the formation of a HCN trimer, amino malononitrile, amino malononitrile monoamide (3) was formed by a water addition reaction. Two pathways were found for the subsequent reaction, 3 + 2H2O → glycine + HNCO + NH3. One pathway involving an amino ketone was much more favored than the other pathway involving glycinamide. Addition of a water molecule as a catalyst greatly enhanced steps occurring by hydrogen rearrangement.

Original languageEnglish
Pages (from-to)6-10
Number of pages5
JournalChemical Physics Letters
Volume675
DOIs
StatePublished - 2017

Keywords

  • Astrobiology
  • Astrophysics
  • CBS calculation
  • Prebiotic chemistry
  • Reaction pathway

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