Optimizing the Heck–Matsuda Reaction in Flow with a Constraint-Adapted Direct Search Algorithm
| Autor: | Marina E. Trusova, Françoise Zammattio, François-Xavier Felpin, Daniel Cortés-Borda, Mireia Rodriguez-Zubiri, Corentin Jamet, Charlotte Truchet, Ksenia Kutonova |
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| Přispěvatelé: | Laboratoire d'Informatique de Nantes Atlantique (LINA), Centre National de la Recherche Scientifique (CNRS)-Mines Nantes (Mines Nantes)-Université de Nantes (UN), Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Tomsk Polytechnic University [Russie] (UPT) |
| Rok vydání: | 2016 |
| Předmět: |
Coupling
Mathematical optimization 010405 organic chemistry Chemistry Multivariable calculus Continuous reactor Organic Chemistry Heck–Matsuda reaction Flow chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences Power (physics) Yield (chemistry) [CHIM]Chemical Sciences Organic chemistry Physical and Theoretical Chemistry Throughput (business) |
| Zdroj: | Organic Process Research and Development Organic Process Research and Development, American Chemical Society, 2016, 20 (11), pp.1979-1987. ⟨10.1021/acs.oprd.6b00310⟩ |
| ISSN: | 1520-586X 1083-6160 |
| DOI: | 10.1021/acs.oprd.6b00310 |
| Popis: | International audience; The optimization of a palladium-catalyzed Heck Matsuda reaction using an optimization algorithm is presented. We modified and implemented the Nelder-Mead method in order to perform constrained optimizations in a multidimensional space. We illustrated the power of our modified algorithm through the optimization of a multivariable reaction involving the arylation of a deactivated olefin with an arenediazonium salt. The great flexibility of our optimization method allows to fine-tune experimental conditions according to three different objective functions: maximum yield, highest throughput, and lowest production cost. The beneficial properties of flow reactors associated with the power of intelligent algorithms for the fine-tuning of experimental parameters allowed the reaction to proceed in astonishingly simple conditions unable to promote the coupling through traditional batch chemistry. |
| Databáze: | OpenAIRE |
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