title: Thermal decomposition of 2-butanol as a potential nonfossil fuel: a computational study.
abstract: The thermochemistry and kinetics of the pyrolysis of 2-butanol have been conducted using ab initio methods (CBS-QB3 and CCSD(T)) and density functional theory (DFT). The enthalpies of formation and bond dissociation energies of some alcohols including 2-butanol and its derived radicals have been calculated. A variety of simple and complex dissociations have been examined. The results indicated that dehydration to 1- and 2-butene through four-center transition states is the most dominant channel at low to moderate temperatures (T ≤ 700 K), where formation of butenes is kinetically and thermodynamically more favorable than other complex and simple bond scission reactions. Although the C-C bond fission channels require more energy than needed for some complex decomposition reactions, the former pathways predominate at higher temperatures (T ≥ 800 K) due to the higher values of the pre-exponential factors. The progress of the complex decomposition reactions has been followed through intrinsic reaction coordinate (IRC) calculations to understand the mechanism of transformation of 2-butanol to different products.
authors.affiliation: Chemistry Department, Faculty of Science, El-Menoufia University, Shebin El-Kom, Egypt. amelnahas@hotmail.com
authors.forename: Ahmed M
authors.initials: AM
authors.lastname: El-Nahas
authors.forename: Ahmed H
authors.initials: AH
authors.lastname: Mangood
authors.forename: Hikaru
authors.initials: H
authors.lastname: Takeuchi
authors.forename: Tetsuya
authors.initials: T
authors.lastname: Taketsugu