2023
DOI: 10.1002/anie.202311526
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Revisiting the Paradigm of Reaction Optimization in Flow with a Priori Computational Reaction Intelligence

Pauline Bianchi,
Jean‐Christophe M. Monbaliu

Abstract: The use of micro/meso‐fluidic reactors has resulted in both new scenarios for chemistry and new requirements for chemists. Through flow chemistry, large‐scale reactions can be performed in drastically reduced reactor sizes and reaction times. This obvious advantage comes with the concomitant challenge of re‐designing long‐established batch processes to fit these new conditions. The reliance on experimental trial‐and‐error to perform this translation frequently makes flow chemistry unaffordable, thwarting initi… Show more

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Cited by 8 publications
(7 citation statements)
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“…When varying coupling reagents, the MTBO approach worked well, and this is also likely to be true for other substrates with similar reactivities. To most effectively utilize knowledge transfer across different substrates, it could be beneficial to quantify reactivity similarities by incorporating some form of reactivity descriptors, , allowing the most appropriate existing data set to be selected.…”
Section: Discussionmentioning
confidence: 99%
“…When varying coupling reagents, the MTBO approach worked well, and this is also likely to be true for other substrates with similar reactivities. To most effectively utilize knowledge transfer across different substrates, it could be beneficial to quantify reactivity similarities by incorporating some form of reactivity descriptors, , allowing the most appropriate existing data set to be selected.…”
Section: Discussionmentioning
confidence: 99%
“…With the invaluable opportunities in terms of scalability, safety and intensification brought by flow process technology, [18,34–39] we sought for further downstream valorization of 2 and for a concrete solution to access 3 at large scale (Figure 1d). We hereby present a DFT‐guided homogeneous catalytic process to access carbonate 3 [35,40] . Structure reactivity relationships were established among a library of nitrogen‐containing homogeneous organocatalysts displaying a range of p K aH to maximize the reaction selectivity, conversion and output.…”
Section: Figurementioning
confidence: 99%
“…With the invaluable opportunities in terms of scalability, safety and intensification brought by flow process technology, [18,34–39] we sought for further downstream valorization of 2 and for a concrete solution to access 3 at large scale (Figure 1d). We hereby present a DFT‐guided homogeneous catalytic process to access carbonate 3 [35,40] . Structure reactivity relationships were established among a library of nitrogen‐containing homogeneous organocatalysts displaying a range of p K aH to maximize the reaction selectivity, conversion and output.…”
Section: Figurementioning
confidence: 99%
“…Our previous studies established an intensified and scalable flow process to convert bio-based 1 into the corresponding oxiranes, including 2 with high selectivity (Section S5, Supporting Information). [34] With the invaluable opportunities in terms of scalability, safety and intensification brought by flow process technology, [18,[34][35][36][37][38][39] we sought for further downstream valorization of 2 and for a concrete solution to access 3 at large scale (Figure 1d). We hereby present a DFT-guided homogeneous catalytic process to access carbonate 3.…”
Section: Ambitious Randd and Production Directives In Europe Nowmentioning
confidence: 99%
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