Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Application of Numerical Integration and Least-squares Method with Simplex Optimization to the Evaluation of Rate Constants in the Stereochemical Rearrangement Reaction System of (L-isoleucinato) chromium (III) Complexes
Ryuji NAKATAMitsuko NAGAYAMATomomi NAITOHHisaya OKI
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1995 Volume 2 Issue 3 Pages 149-158

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Abstract

A new equilibrium system composed of four kinds of (Lisoleucinato) chromium (III) complexes was discovered in N, Ndimethylformamide (DMF). In order to determine rate constants in the square network reaction scheme, an analytical method for the mole fraction-time curves by the combined use of the numerical integration and the least-squares method with simplex optimization was proposed. The usefulness of this method was evaluated by simulating experimental data in various conditions, and the appropriate experimental conditions to obtain more precise results were sought.

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