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Aminomethanol water elimination: Theoretical examination

Feldmann, Michael T. and Widicus, Susanna L. and Blake, Geoffrey A. and Kent, David R., IV and Goddard, William A., III (2005) Aminomethanol water elimination: Theoretical examination. Journal of Chemical Physics, 123 (3). Art. No. 034304. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:FELjcp05

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Abstract

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.


Item Type:Article
Additional Information:©2005 American Institute of Physics. Received 26 January 2004; accepted 25 April 2005; published online 27 July 2005. One of the authors (M.T.F.) thanks the Computational Science Graduate Fellowship Program of the Office of Scientific Computing and Office of Defense Programs in the Department of Energy under Contract No. DE-FG02-97ER25308. Two of the authors (S.L.W.) and (G.A.B.) thank the NASA Exobiology and SARA programs, Grant Nos. NAG5-8822 and NAG5-11423. Another author (D.R.K.) thanks the Fannie and John Hertz Foundation for financial support. The computational resources at the MSC were provided by the NSF (CHE-99MRI), IBM (SUR Grant), and ARO-DURIP (1997). Lawrence Berkeley, Lawrence Livermore, and Los Alamos National Laboratories provided much of the computational resources for the development of high accuracy parallel quantum mechanical methods. LBL provided a test facility for large scale heterogeneous parallelization while LANL and LLNL were under the DOE ASCI ASAP project at Caltech. Other support for the MSC came from NIH, Chevron-Texaco, 3M, Avery-Dennison, Dow, GM, Seiko-Epson, Beckman Institute, Asahi Chemical, and Nippon Steel. Geometries of the species included as text files.
Subject Keywords:organic compounds; ammonia; reaction rate constants; reaction kinetics theory; pyrolysis
Record Number:CaltechAUTHORS:FELjcp05
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:FELjcp05
Alternative URL:http://dx.doi.org/10.1063/1.1935510
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:3715
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:29 Jun 2006
Last Modified:26 Dec 2012 08:55

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