Effect of isomerization of reactant molecules on kinetics characteristics of reactions

Mathematical modeling is used to study the effect of isomerization of the reactant molecules on the kinetic characteristics of the initial stage of a chemical reaction within the framework of three isomerization mechanisms: unimolecular, with the formation of an intermediate, or associate. It is shown that the behavior of the kinetic curves is determined by the mechanism of the isomerization of the reactant molecules. The dependence of the effective rate constant k ef on the reaction rate constants k i for the elementary reaction steps and the constants of equilibrium K i between the isomers is established. The effect of temperature on the isomeric composition is examined.