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Thermochemistry And Kinetic Analysis On Radicals Of Acetaldehyde + O2, Allyl Radical + O2 And Diethyl And Chlorodiethyl Sulfides, Jongwoo Lee

Dissertations

Thermochemical properties for reactants, intermediates, products and transition states important in the radicals of acetaldehyde + O₂ and allyl radical + O₂ reaction systems are analyzed with density functional and ab initic calculations, to evaluate the reaction paths and kinetics in oxidation and pyrolysis. Ketene is one important product resulting from acetaldehyde oxidation; thus thermochemistry plus isomerization and conversion reactions of ketene are also analyzed. Enthalpies of formation are determined using isodesmic reaction analysis at the CBSQ composite and density functional levels. Entropies and heat capacities are determined using geometric parameters and vibration frequencies obtained at the HF/6-31G(d') …