ISSN:
0886-9383
Keywords:
Reaction kinetics
;
Initial rate
;
Kinetic order
;
Response surface modelling
;
Canonical analysis
;
Organic synthesis
;
Optimization
;
Reaction mechanisms
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 complementary method for analysing data obtained from experiments in synthetic chemistry when the objective is to optimize the yield of the reaction.Data obtained by simulations have been used to develop the method. From the simulated reactions it is shown that sequential analysis of the chemical yield of the reaction makes it possible to estimate models which describe how the parameters of the response surface of the yield vary over time. The derivatives of these time functions of the response surface parameters can be used to define a rate function which describes how the variations in the experimental conditions influence the rate of the reaction.It is shown how such rate functions can be used to afford reasonable estimates of the initial rates of the reaction. The initial reaction rates thus estimated can be used to determine the kinetic order of the reactants and also to provide estimates of the activation energy of the reaction.A thorough discussion of how canonical analysis of the rate function may assist in the elucidation of reaction mechanisms is given.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cem.1180070503
Permalink
