Reaction mechanisms: polar reactions

Yau, Hon Man; Croft, Anna K.

doi:10.1039/c2oc90019j

Cited by 5 publications

(3 citation statements)

References 32 publications

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“…These reactions are characterized by heterolytic bond cleavage and the formation of charged intermediates. Owing to the high reactivity of polar reactants, many such reactions can take place under standard and physiological conditions. − Consequently, polar reactions are a subject of considerable interest and are widely employed in the fields of organic, inorganic, organometallic, biological, and environmental chemistry. , As an illustration of their significance, the field of organocatalysis, acknowledged by the 2021 Nobel Prize in chemistry, is strongly dependent on polar mechanistic steps. Organocatalysis is used in medicinal chemistry and has been employed in the industrial production of pharmaceuticals …”

Section: Introductionmentioning

confidence: 99%

“… 1 − 3 Consequently, polar reactions are a subject of considerable interest and are widely employed in the fields of organic, inorganic, organometallic, biological, and environmental chemistry. 4 , 5 As an illustration of their significance, the field of organocatalysis, acknowledged by the 2021 Nobel Prize in chemistry, is strongly dependent on polar mechanistic steps. Organocatalysis is used in medicinal chemistry 6 and has been employed in the industrial production of pharmaceuticals.…”

Section: Introductionmentioning

confidence: 99%

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PMechDB: A Public Database of Elementary Polar Reaction Steps

Tavakoli,

Miller,

Angel

et al. 2024

J. Chem. Inf. Model.

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Most online chemical reaction databases are not publicly accessible or are fully downloadable. These databases tend to contain reactions in noncanonicalized formats and often lack comprehensive information regarding reaction pathways, intermediates, and byproducts. Within the few publicly available databases, reactions are typically stored in the form of unbalanced, overall transformations with minimal interpretability of the underlying chemistry. These limitations present significant obstacles to data-driven applications including the development of machine learning models. As an effort to overcome these challenges, we introduce PMechDB, a publicly accessible platform designed to curate, aggregate, and share polar chemical reaction data in the form of elementary reaction steps. Our initial version of PMechDB consists of over 100,000 such steps. In the PMechDB, all reactions are stored as canonicalized and balanced elementary steps, featuring accurate atom mapping and arrow-pushing mechanisms. As an online interactive database, PMechDB provides multiple interfaces that enable users to search, download, and upload chemical reactions. We anticipate that the public availability of PMechDB and its standardized data representation will prove beneficial for chemoinformatics research and education and the development of data-driven, interpretable models for predicting reactions and pathways. PMechDB platform is accessible online at .

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

PMechDB: A Public Database of Elementary Polar Reaction Steps

Tavakoli,

Miller,

Angel

et al. 2024

J. Chem. Inf. Model.

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“…5,6 ILs have proven to be promising solvents for various applications such as organic synthesis, protein folding, materials science, electrochemistry and separation technology. [9][10][11][12][13][14][15] On the other hand, the carbon nanotube (CNTs) due to their large surface area and exceptional electric properties are being exploited for the development of nanostructured materials with various applications.…”

Section: Introductionmentioning

confidence: 99%

Single-walled Carbon Nanotube-triethylammonium Ionic Liquid as a New Catalytic System for Michael Reaction

Attri¹,

Choi²,

Kwon³

et al. 2014

Bulletin of the Korean Chemical Society

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A new efficient catalytic method for aza/thia-Michael addition reactions of amines/thiols with higher product yields has been developed. Combining single-walled carbon nanotubes (SWCNT) with triethylammonium hydrogen phosphate (TEAP) ionic liquid (IL) can work as a catalyst. We utilized Raman spectroscopy to gain insight into the interactions between IL and SWCNT. The interactions between SWCNT with TEAP were confirmed by the increasing intensity ratios and spectral shift in wavelength of the Raman D and G bands of SWCNT. Further, the morphology of the resulting composite materials of TEAP and SWCNT was determined by using scanning electron microscopy (SEM). Higher product yield in reduced reaction time is the key advantage of using bucky gel as a catalyst for Michael reaction.

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