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  Experimental and modeling study of the reaction C2F4 (+ M) CF2 + CF2 (+ M).

Cobos, C. J., Croce, A. E., Luther, K., Sölter, L., Tellbach, E., & Troe, J. (2013). Experimental and modeling study of the reaction C2F4 (+ M) CF2 + CF2 (+ M). The Journal of Physical Chemistry A, 117(45), 11420-11429. doi:10.1021/jp408363s.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0014-BFCE-2 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-CB96-D
Genre: Journal Article

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1859326.pdf (Publisher version), 2MB
 
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http://pubs.acs.org/doi/pdf/10.1021/jp408363s (Publisher version)
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 Creators:
Cobos, C. J., Author
Croce, A. E., Author
Luther, K., Author
Sölter, L., Author
Tellbach, E., Author
Troe, J.1, Author              
Affiliations:
1Emeritus Group of Spectroscopy and Photochemical Kinetics, MPI for Biophysical Chemistry, Max Planck Society, ou_578625              

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 Abstract: The thermal dissociation reaction C2F4(+ M) 2CF2(+ M) was studied in shock waves monitoring CF2 radicals by their UV absorption. The absorption coefficients as functions of wavelength and temperature were redetermined and are represented in analytical form. Dissociation rate constants as functions of bath gas concentration [M] and temperature, from previous and the present work, are presented analytically employing falloff expressions from unimolecular rate theory. Equilibrium constants are determined between 1200 and 1500 K. The data are shown to be consistent, with a C-C bond energy of 67.5 (0.5) kcal mol(-1). High-pressure limiting rate constants for dissociation and recombination are found to be unusually small. This phenomenon can be attributed to an unusually pronounced anisotropy of the potential energy surface, such as demonstrated by quantum-chemical calculations of the potential energy surface.

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Language(s): eng - English
 Dates: 2013-10-312013-11-14
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/jp408363s
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Title: The Journal of Physical Chemistry A
Source Genre: Journal
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Pages: - Volume / Issue: 117 (45) Sequence Number: - Start / End Page: 11420 - 11429 Identifier: -