Kent, David R., IV and Widicus, Susanna L. and Blake, Geoffrey A. (2003) A theoretical study of the conversion of gas phase methanediol to formaldehyde. Journal of Chemical Physics, 119 (10). Art. No. 5117. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120919-115917235
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Methanediol, or methylene glycol, is a product of the liquid phase reaction of water and formaldehyde and is a predicted interstellar grain surface species. Detection of this molecule in a hot core environment would advance the understanding of complex organic chemistry in the interstellar medium, but its laboratory spectroscopic characterization is a prerequisite for such observational searches. This theoretical study investigates the unimolecular decomposition of methanediol, specifically the thermodynamic and kinetic stability of the molecule under typical laboratory and interstellar conditions. Methanediol was found to be thermodynamically stable at temperatures of <100 K, which is the characteristic temperature range for interstellar grain mantles. The infinite-pressure RRKM unimolecular decomposition rate was found to be <10^(−18) s^(−1) at 300 K, indicating gas phase kinetic stability for typical laboratory and hot core temperatures. Therefore, both laboratory studies of and observational searches for this molecule should be feasible.
|Additional Information:||© 2003 American Institute of Physics. Received 28 February 2003; accepted 9 June 2003. D.R.K. is grateful for a graduate fellowship from The Fannie and John Hertz Foundation. S.L.W. and G.A.B. thank the NASA Exobiology and SARA programs, Grant Nos. NAG5-8822 and NAG5-11423. We gratefully acknowledge the support and services rendered by the CIT staff. The computational resources at the MSC were provided by the NSF (CHE-99MRI), IBM (SUR Grant), ARO-DURIP, and ONRDURIP. Other support for the MSC came from NIH, Chevron Texaco, GM, Seiko-Epson, Beckman Institute, Asahi Kasei, Nippon Steel, and DOE ASCI ASAP. See EPAPS Document No. E-JCPSA6-119-010333 for Supplemental Tables IV–VII. A direct link to this document may be found in the online article’s HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.|
|Subject Keywords:||organic compounds; interstellar molecules; dissociation|
|Classification Code:||PACS: 82.30.Lp; 98.38.Bn|
|Official Citation:||A theoretical study of the conversion of gas phase methanediol to formaldehyde David R. Kent IV, Susanna L. Widicus, Geoffrey A. Blake, and William A. Goddard III, J. Chem. Phys. 119, 5117 (2003), DOI:10.1063/1.1596392|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Jason Perez|
|Deposited On:||19 Sep 2012 19:36|
|Last Modified:||20 Jul 2015 16:16|
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