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Formation of glycine from HCN and H2O: A computational mechanistic study
- Authors
- Lee, Hyun Moo; Choe, Joong Chul
- Issue Date
- May-2017
- Publisher
- ELSEVIER SCIENCE BV
- Keywords
- Reaction pathway; CBS calculation; Prebiotic chemistry; Astrophysics; Astrobiology
- Citation
- CHEMICAL PHYSICS LETTERS, v.675, pp 6 - 10
- Pages
- 5
- Indexed
- SCI
SCIE
SCOPUS
- Journal Title
- CHEMICAL PHYSICS LETTERS
- Volume
- 675
- Start Page
- 6
- End Page
- 10
- ISSN
- 0009-2614
1873-4448
- 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 mono amide (3) was formed by a water addition reaction. Two pathways were found for the subsequent reaction, 3 + 2H(2)O -> 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. (C) 2017 Elsevier B.V. All rights reserved.
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Related Researcher
- Choe, Joong Chul
- College of Natural Science (Department of Chemistry)