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Aminomethanol water elimination: Theoretical examination

J. Chem. Phys. 123, 034304 (2005); doi:10.1063/1.1935510

Published 27 July 2005

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Michael T. Feldmann
Center for Advanced Computing Research, MC 158-79, California Institute of Technology, Pasadena, California 91125

Susanna L. Widicus, Geoffrey A. Blake, David R. Kent, IV, and William A. Goddard, III
Division of Chemistry and Chemical Engineering, MC 164-30, California Institute of Technology, Pasadena, California 91125
The mechanism for the formation of hexamethylenetetraamine predicts the formation of aminomethanol from the addition of ammonia to formaldehyde. This molecule subsequently undergoes unimolecular decomposition to form methanimine and water. Aminomethanol is the predicted precursor to interstellar glycine, and is therefore of great interest for laboratory spectroscopic study, which would serve as the basis for observational searches. The height of the water loss barrier is therefore useful in the determination of an appropriate experimental approach for spectroscopic characterization of aminomethanol. We have determined the height of this barrier to be 55  kcal/mol at ambient temperatures. In addition, we have determined the infinite-pressure Rice–Ramsperger–Kassel–Marcus unimolecular decomposition rate to be <10–25  s–1 at 300  K, indicating gas-phase kinetic stability for typical laboratory and hot core temperatures. Therefore, spectroscopic characterization of and observational searches for this molecule should be straightforward provided an efficient formation mechanism can be found. ©2005 American Institute of Physics
History: Received 26 January 2004; accepted 25 April 2005; published 27 July 2005
Permalink: http://link.aip.org/link/?JCPSA6/123/034304/1
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Supplemental Material

KEYWORDS and PACS

Keywords
PACS
  • 82.30.Lp
    Decomposition chemical reactions (pyrolysis, dissociation, and fragmentation)
  • 82.20.Pm
    Chemical rate constants, reaction cross sections, and activation energies
  • YEAR: 2005

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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