Mining hydroformylation in complex reaction network<i>via</i>graph theory

Takahashi, Keisuke; Maeda, Satoshi

doi:10.1039/d1ra03395f

Cited by 2 publications

(2 citation statements)

References 23 publications

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“…This geometry is slightly different from that of the four component reactants shown in Figure 1e 65 owing to the coordination of ethylene to the Co centre, which occurred in a barrier-less manner on the potential energy surface during our calculations. Therefore, EQ2093 is equivalent to the four component reactants.…”

Section: Base-catalysed Aldol Reactionmentioning

confidence: 71%

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

Harabuchi

Maeda

2022

Preprint

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A theoretical database comprising experimentally accessible and inaccessible chemical reactions could complement the existing experimental databases and contribute significantly to data-driven chemical reaction discovery. Quantum chemistry-aided retrosynthetic analysis (QCaRA) can generate a network of elementary steps called a reaction-path network and predict hundreds or more of chemical reactions along with their theoretical yields. In contrast to ordinary simulations, QCaRA traces back the reaction paths from the target product to various reactant candidates while solving the kinetic equations. In this study, we propose theoretical reaction database construction based on QCaRA. Seven reaction-path networks containing 13,190 reactions, 108,754 reaction paths, and 2,552,652 geometries have been identified and discussed as examples. In addition to well-known reactions (i.e., synthesis of fluoroglycine, Wöhler’s urea synthesis, base-catalysed aldol reaction, Lewis-acid-catalysed ene reaction, cobalt-catalysed hydroformylation, Strecker reaction, and Passerini reaction), numerous unexplored reactions with high, medium, low, near-zero, or zero yields have been identified. We anticipate that such a QCaRA-based theoretical reaction database will provide information on hitherto unexplored reactivities, especially those that are experimentally inaccessible.

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Section: Base-catalysed Aldol Reactionmentioning

confidence: 71%

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

Harabuchi

Maeda

2022

Preprint

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“…16,17 Moreover, it has been demonstrated that graph theory such as centrality analysis is found to be effective when determining intermediates. 5,14,[18][19][20] However, these processes are strongly linked to each other, meaning that the individual development of each process could limit the ability to extract knowledge. In addition, network data visualization and analysis oen require particular skillsets as well as advanced programming skills, which can act as barriers towards performing such analyses.…”

Section: Introductionmentioning

confidence: 99%

Searching chemical action and network (SCAN): an interactive chemical reaction path network platform

et al. 2023

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Mining hydroformylation in complex reaction networkviagraph theory

Abstract: Data science is introduced to identify the reactant, product, and reaction path in the chemical reaction network.

Cited by 2 publications

References 23 publications

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis

Searching chemical action and network (SCAN): an interactive chemical reaction path network platform

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