Prediction of Kinetic Parameters for Hydrogen Abstraction Reactions

Abstract

Abstract Abstrad–This paper deals with an effective method for the prediction of kinetic parameters of H-abstraction reactions from hydrocarbon species. The prediction of the reactivity of complex molecules is obtained starting from a large set of well defined experimental rate values for small radicals and molecules as a basis. making use of proper analogy rules and a limited number of reference kinetic parameters. This empirical method allows generalization and extension of previous work. Most of the predicted values agree reasonably well with literature rate constants, when available. These values can be useful when modeling large kinetic schemes with thousands of reactions (like pyrolysis. oxidation and chlorination of higher hydrocarbons), where rather than defining the real values for all the kinetic parameters, it is more important to properly define the relative importance of different reaction channels.