OPTIMIZATION IN ORGANIC-SYNTHESIS - AN APPROACH TO OBTAINING KINETIC INFORMATION BY SEQUENTIAL RESPONSE-SURFACE MODELING - OUTLINE OF THE PRINCIPLES

A method is presented by which it is possible to estimate the initial rate of chemical reactions when the experimental conditions are varied according to a response surface design. The method is intended as a c omplementary method for analysing data obtained from experiments in sy nthetic chemistry when the objective is to optimize the yield of the r eaction. Data obtained by simulations have been used to develop the me thod. From the simulated reactions it is shown that sequential analysi s of the chemical yield of the reaction makes it possible to estimate models which describe how the parameters of the response surface of th e yield vary over time. The derivatives of these time functions of the response surface parameters can be used to define a rate function whi ch describes how the variations in the experimental conditions influen ce the rate of the reaction. It is shown how such rate functions can b e used to afford reasonable estimates of the initial rates of the reac tion. The initial reaction rates thus estimated can be used to determi ne the kinetic order of the reactants and also to provide estimates of the activation energy of the reaction. A thorough discussion of how c anonical analysis of the rate function may assist in the elucidation o f reaction mechanisms is given.