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• W2318404268 abstract "During both the atmospheric oxidation and combustion of volatile organic compounds, sequential addition of oxygen can lead to compounds that contain multiple hydrogen-bonding sites. The presence of two or more of these sites on a hydrocarbon introduces the possibility of intramolecular H-bonding, which can have a stabilizing effect on the reactants, products, and transition states of subsequent reactions. The present work compares the absolute energies of two sets of conformations, those that contain intramolecular H-bonds and those that lack intramolecular H-bonds, for each reactant, product, and transition state species in the 1,2 through 1,7 H-migrations and Cα–Cβ, Cα–H, and Cα–OH-bond scission reactions in the n-hydroxyeth-1-oxy through n-hydroxyhex-1-oxy radicals, for n ranging from 1 to 6. The difference in energy between the two conformations represents the balance between the stabilizing effects of H-bonds and the steric cost of bringing the two H-bonding sites together. The effect of intramolecular H-bonding and the OH group is assessed by comparing the net intramolecular H-bond stabilization energies, the reaction enthalpies, and barrier heights of the n-hydroxyalkoxy radical reactions with the corresponding alkoxy radicals values. The results suggest that there is a complex dependence on the location of the two H-bonding groups, the location of the abstraction or bond scission, and the shape of the transition state that dictates the extent to which intramolecular H-bonding effects the relative importance of H-migration and bond scission reactions for each n-hydroxyalkoxy radical. These findings have important implications for future studies on hydrocarbons with multiple H-bonding sites." @default.
• W2318404268 created "2016-06-24" @default.
• W2318404268 creator A5006687058 @default.
• W2318404268 creator A5029553936 @default.
• W2318404268 date "2014-11-07" @default.
• W2318404268 modified "2023-10-11" @default.
• W2318404268 title "Hydroxyalkoxy Radicals: Importance of Intramolecular Hydrogen Bonding on Chain Branching Reactions in the Combustion and Atmospheric Decomposition of Hydrocarbons" @default.
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• W2318404268 doi "https://doi.org/10.1021/jp506436g" @default.
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