Thermochemistry of C-O, (CO)-O, and (CO)-C bond breaking in fatty acid methyl esters
- ICARE-CNRS and University of Orleans, 1C, avenue de la Recherche Scientifique, 45071 Orleans cedex 2 (France)
- Department of Chemical and Biological Engineering, University at Buffalo (SUNY), Buffalo, NY 14260-4200 (United States)
Density functional theory quantum chemical calculations corrected with empirical atomic increments have been used to examine C-O, (CO)-O, and (CO)-C bond scission enthalpies in gas-phase fatty acid methyl esters (FAMEs) present in biodiesel derived from rapeseed oil methyl ester and soybean oil methyl ester. Mechanistic information, currently not available elsewhere for these large species, is obtained based on thermochemical considerations and compared to thermochemical considerations reported for methyl butanoate, a small methyl ester sometimes used as a model for FAMEs. These results are compared to previously reported C-C and C-H bond scissions in these FAMEs, derived using this same protocol. (author)
- OSTI ID:
- 21116115
- Journal Information:
- Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: 1-2 Vol. 155; ISSN CBFMAO; ISSN 0010-2180
- Country of Publication:
- United States
- Language:
- English
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