Thermochemistry of C-C and C-H bond breaking in fatty acid methyl esters
ENERGY & FUELS, cilt.21, sa.4, ss.2027-2032, 2007 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 21 Sayı: 4
- Basım Tarihi: 2007
- Doi Numarası: 10.1021/ef070132e
- Dergi Adı: ENERGY & FUELS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.2027-2032
- Orta Doğu Teknik Üniversitesi Adresli: Hayır
Özet
Density functional theory quantum chemical calculations corrected with empirical atomic increments have been used to determine the gas-phase standard enthalpy of formation at 298.15 K of more than 80 oxygenated radicals potentially formed during thermal decomposition and oxidation of fatty acid methyl esters (FAMEs) at combustion temperatures. Neither experimental nor theoretical data have been found in the literature for these radicals. C-H and C-C bond scissions in FAMEs are examined and mechanistic information is obtained based on thermochemical considerations.