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Article Dans Une Revue Combustion and Flame Année : 2008

Thermochemistry of CO, (CO)O, and (CO)C bond breaking in fatty acid methyl esters

Résumé

Density functional theory quantum chemical calculations corrected with empirical atomic increments have been used to examine Csingle bondO, (CO)single bondO, and (CO)single bondC 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 Csingle bondC and Csingle bondH bond scissions in these FAMEs, derived using this same protocol.

Dates et versions

hal-01221166 , version 1 (27-10-2015)

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Citer

Antoine Osmont, Mohammed Yahyaoui, L. Catoire, Iskender Gökalp, Mark T. Swihart. Thermochemistry of CO, (CO)O, and (CO)C bond breaking in fatty acid methyl esters. Combustion and Flame, 2008, 155 (1-2), pp.334-342. ⟨10.1016/j.combustflame.2008.06.007⟩. ⟨hal-01221166⟩
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