Design and Optimization in Organic SynthesisThis is the first general textbook on experimental design and optimization in organic synthesis. The book presents a unified methodology for carrying out systematic studies when the objective is to develop efficient and optimum synthetic methods. Strategies are included both for exploring the experimental conditions and for systematic studies of entire reaction systems (substrates, reagent(s) and solvents). The methodology is based on multivariate statistical techniques.
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Contents
Foreword | 1 |
Strategies on different levels in organic synthesis | 5 |
CHChapter 2 Experimental study of reaction conditions Initial remarks | 19 |
CHChapter 3 Models as tools | 31 |
CHChapter 4 General outline for screening experiments | 75 |
CHChapter 5 Twolevel factorial designs | 89 |
CHChapter 6 Twolevel fractional factorial design | 123 |
CHChapter 7 Other designs for screening experiments | 179 |
CHChapter 11 Simplex methods | 225 |
CHChapter 12 Response surface methods | 249 |
CHChapter 13 Summary of strategies to explore the experimental space | 325 |
CHChapter 14 The Reaction space | 331 |
CHChapter 15 Principal properties | 337 |
CHChapter 16 Strategies for the selection of test systems | 429 |
CHChapter 17 Quantitative relations between observed responses and experimental variations | 451 |
CHChapter 18 A method for determining a suitable order of introducing reagents in onepot procedures | 493 |
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Common terms and phrases
1-Phenyl-2-butanone 1,2-Dichlorobenzene 3-Hexanone 3-Undecanone Acta Chem amines b₁ block canonical analysis Carbon disulfide catalyst center point Chapter chemical coefficients column compounds compute confounded corresponding d₁ defined degrees of freedom described descriptors determine dispersion matrix distribution eigenvalues eigenvectors enamine example experimental conditions experimental design experimental domain experimental variables explored domain FeCl3 fractional factorial design give influence interaction effects isocontours ketone Lewis acids linear loading plot main effects model matrix morpholine obtained optimization optimum conditions organic synthesis orthogonal Plackett-Burman designs PLS model possible predictions principal components analysis principal properties problem procedure reaction space reaction system reaction temperature reagents relation residuals response surface model result score plot score vectors screening experiment selected series of experiments significant simplex method solvent stationary point statistical steepest ascent substrates Sulfolane sum of squares systematic variation Table test systems Tetrahydrofuran TiCl4 u₁ vertex x₁ y₁ yield z₁