Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/30009
Title: Study of 2-H-heptafluoropropane and its thermal decomposition using UV photoelectron spectroscopy and ab initio molecular orbital calculations
Authors: Copeland, G
Lee, EPF
Dyke, JM
Chow, WK 
Mok, DKW 
Chau, JFT
Issue Date: 2010
Source: Journal of physical chemistry A, 2010, v. 114, no. 10, p. 3540-3550 How to cite?
Journal: Journal of Physical Chemistry A 
Abstract: The thermal decomposition of 2-H-heptafluoropropane, CF 3CHFCF3, at low pressure, heavily diluted in argon, has been studied over the temperature range 600-2000 °C using photoelectron spectroscopy. Comparison of the results obtained has been made with results of recent electronic structure calculations of possible decomposition pathways and results of a shock tube study. The most favored reaction thermodynamically, to produce CF3CF=CF2 + HF, is found to be the main decomposition reaction at lower temperatures, 600900 °C. At higher temperatures, 900-1200 °C, the decomposition reaction to give C 2F4 + CF3H was found to become important. No evidence for CF3CHFCF3 -CF3CHF → CF 3, a reaction expected to be important from a shock tube study, performed at much higher pressures, or for CF3CHFCF3 -CF3CF → CF3II was obtained, although for the latter reaction it is likely that CF3CF converts into C2F4 under the conditions used before photoionization, in the ionization region of the photoelectron spectrometer. At higher temperatures C3F6 decomposes to C2F4 + CF2, and C 2F4 decomposes to CF2. Ab initio calculations have been performed of the adiabatic and vertical ionization energies of possible primary pyrolysis products to assist assignment of the photoelectron spectra recorded for heated flowing gas samples. A comparison is made between the threshold photoelectron spectrum and the photoelectron spectrum of CF 3CF=CF2
URI: http://hdl.handle.net/10397/30009
ISSN: 1089-5639
DOI: 10.1021/jp1000607
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