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  Shock wave and theoretical modeling study of the dissociation of CH2F2 I. Primary processes.

Cobos, C. J., Hintzer, K., Sölter, L., Tellbach, E., Thaler, A., & Troe, J. (2017). Shock wave and theoretical modeling study of the dissociation of CH2F2 I. Primary processes. Journal of Physical Chemistry A, 121(41), 7813-7819. doi:10.1021/acs.jpca.7b05854.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-FCC1-B Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-122C-5
Genre: Journal Article

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2483813.pdf (Publisher version), 413KB
 
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 Creators:
Cobos, C. J., Author
Hintzer, K., Author
Sölter, L.1, Author              
Tellbach, E.2, Author              
Thaler, A., Author
Troe, J.1, Author              
Affiliations:
1Emeritus Group of Spectroscopy and Photochemical Kinetics, MPI for Biophysical Chemistry, Max Planck Society, ou_578625              
2Department of Dynamics at Surfaces, MPI for Biophysical Chemistry, Max Planck Society, ou_578600              

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 Abstract: The unimolecular dissociation of CH2F2 leading to CF2 + H2, CHF + HF, or CHF2 + H, is investigated by quantum chemical calculations and unimolecular rate theory. Modeling of the rate constants is accompanied by shock wave experiments over the range 1400 – 1800 K monitoring the formation of CF2. It is shown that the energetically most favorable dissociation channel leading to CF2 + H2 has a higher threshold energy than the energetically less favorable one leading to CHF + HF. Falloff curves of the dissociations are modeled. Under the conditions of the described experiments, the primary dissociation CH2F2 → CHF + HF is followed by a reaction CHF + HF → CF2 + H2. The experimental value of the rate constant of the latter indicates that this reaction does not proceed by an addition-elimination process as assumed before, but by a more direct abstraction pathway involving elements of roaming dynamics.

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Language(s): eng - English
 Dates: 2017-09-262017-10-19
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jpca.7b05854
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Title: Journal of Physical Chemistry A
Source Genre: Journal
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Pages: - Volume / Issue: 121 (41) Sequence Number: - Start / End Page: 7813 - 7819 Identifier: -