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

被引：26

作者：

Osmont, Antoine ^{[1
,2
]}

Yahyaoui, Mohammed ^{[1
,2
]}

Catoire, Laurent ^{[1
,2
]}

Goekalp, Iskender ^{[1
,2
]}

Swihart, Mark T. ^{[3
]}

机构：

[1] CNRS, ICARE, F-45071 Orleans 2, France

[2] Univ Orleans, F-45071 Orleans 2, France

[3] SUNY Buffalo, Dept Chem & Biol Engn, Buffalo, NY 14260 USA

来源：

COMBUSTION AND FLAME | 2008年 / 155卷 / 1-2期

关键词：

FAMEs; Methyl esters; Fatty acids; Combustion chemistry;

D O I：

10.1016/j.combustflame.2008.06.007

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

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. (c) 2008 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

引用

页码：334 / 342

页数：9

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