Estimation of dissociation energies of C—H bonds in oxygen-containing compounds from kinetic data for radical abstraction reactions |
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Authors: | Tumanov V E Kromkin E A Denisov E T |
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Institution: | (1) Russian Academy of Sciences, Institute of Problems of Chemical Physics, 142432 Chernogolovka, Moscow Region, Russian Federation |
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Abstract: | The C—H bond dissociation energies were calculated on the basis of the parabolic model from the rate constants of free radical reactions for more than 160 oxygen-containing compounds. The enthalpies of formation of free radicals formed from these compounds were calculated. The method was modified taking into account the influence of functional groups on the partial rate constant and for the case when the reference reaction in the reaction series belongs to another class of structurally similar reactions. |
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Keywords: | activation energy bond dissociation energy enthalpy of formation radicals parabolic model of transition state reaction rate constants oxygen-containing compounds |
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