PREDICTION OF KINETIC-PARAMETERS FOR HYDROGEN ABSTRACTION REACTIONS

This paper deals with an effective method for the prediction of kineti c 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 r adicals and molecules as a basis, making use of proper analogy rules a nd a limited number of reference kinetic parameters. This empirical me thod 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 kinet ic schemes with thousands of reactions (like pyrolysis, oxidation and chlorination of higher hydrocarbons), where rather than defining the r eal values for all the kinetic parameters, it is more important to pro perly define the relative importance of different reaction channels.