Thermochemistry and kinetics of isobutanol oxidation by the OH radical

Autor:	E. El-Shereafy, Ahmed H. Mangood, Ahmed M. El-Nahas, Asmaa B. El-Meleigy
Rok vydání:	2013
Předmět:	Exothermic reaction Chemistry Isobutanol General Chemical Engineering Organic Chemistry Kinetics Ab initio Energy Engineering and Power Technology Photochemistry chemistry.chemical_compound Fuel Technology Reaction rate constant Low energy Thermochemistry Density functional theory
Zdroj:	Fuel. 106:431-436
ISSN:	0016-2361
DOI:	10.1016/j.fuel.2012.10.054
Popis:	Thermochemistry and kinetics of isobutanol oxidation by the OH radical have been studied using density functional theory (BMK, BBIK) and ab initio (MP2, CBS-QB3) calculations. Four channels have been discussed, all of them are exothermic. These reactions occur through low energy barriers of −1.0–2.64 kcal/mol. The energy barriers increase in the order β
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f4a0e2dee4e1cb4d41cd8277ced1e5d1 https://doi.org/10.1016/j.fuel.2012.10.054 Zobrazit plný text záznamu Full Text from ScienceDirect