Thermochemistry of C-O, (CO)-O, and (CO)-C bond breaking in fatty acid methyl esters
COMBUSTION AND FLAME, cilt.155, sa.1-2, ss.334-342, 2008 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 155 Sayı: 1-2
- Basım Tarihi: 2008
- Doi Numarası: 10.1016/j.combustflame.2008.06.007
- Dergi Adı: COMBUSTION AND FLAME
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.334-342
- Orta Doğu Teknik Üniversitesi Adresli: Hayır
Özet
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.