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AI for organic and polymer synthesis
Recent years have witnessed the transformative impact from the integration of artificial intelligence with organic and polymer synthesis. This...
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Selective oxidation of aromatic alcohols in the presence of C3N4 photocatalysts derived from the polycondensation of melamine, cyanuric and barbituric acids
A set of C 3 N 4 samples has been prepared by using melamine, cyanuric acid and barbituric acid as the precursors. The materials were subjected both to...
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Electrochemical and QSPR studies of several hydroxy- and amino-polysubstituted benzenes constituents of useful compounds
AbstractThe environmental impact of hydroxy- and amino-polysubstituted benzenes—constituents of natural and synthetic molecules of interest in food,...
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Peculiarities of the Reaction of 2-Amino-1,4-naphthoquinones with 2,2-Dihydroxy-1H-indene-1,3(2H)-dione
—The reaction of 2-amino-1,4-naphthoquinones with ninhydrin at 50–60°C in acetic acid leads to 4b,11b-dihydroxy-4b,5-dihydrobenzo[ f ]indeno[1,2- b ]indole-6,11,12(11...
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Flow dearomatization of electron-poor 3-fluoromethylthioindoles by 1,3-dipolar cycloaddition
Indoles substituted by electron-depleted thio groups at positions 1 and 3 react as C2 = C3 dipolarophiles with an electron-rich azomethine ylide...
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Synthesis of Solid Acid Catalysts of MgO–Al2O3 Mixed Oxide Containing Oxyanions by Thermal Decomposition of Anion-Exchanged Hydrotalcites
Solid acid catalysts of MgO–Al 2 O 3 mixed oxides containing B 4 O 7 2− , HPO 4 2− , Mo 7 O 24 6− , MoO 4 2− , WO 4 2− , and SO 4 2− were synthesized by anion exchange with...
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Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-phenylene derivatives: a DFT study
Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are employed to evaluate structural, electronic,...
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Photoacoustic imaging of elevated glutathione in models of lung cancer for companion diagnostic applications
Companion diagnostics (CDx) are powerful tests that can provide physicians with crucial biomarker information that can improve treatment outcomes by...
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Nucleophilic reactivity of a copper(II)-hydroperoxo complex
Copper(II)-hydroperoxo species are often detected as key intermediates in metalloenzymes and biomimetic compounds containing copper. However, the...
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Enhanced Performance of Palladium Catalyst Confined Within Carbon Nanotubes for Heck Reaction
Confined carbon nanotubes (CNTs) are typically used to tune the activity and stability of catalysts so as to increase their efficiency. Herein, we...
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The design of PINO-like hydrogen-atom-transfer catalysts
Phthalimide- N -oxyl (PINO) is a valuable hydrogen-atom-transfer (HAT) catalyst for selective C–H functionalization. To advance and optimize...
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Reaction kinetics of trioxane synthesis from formaldehyde catalyzed by sulfuric acid/ionic liquid
The composite catalyst composed of sulfuric acid and alkyl imidazole-based acidic ionic liquid was used to replace pure sulfuric acid as the catalyst...
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Solvent influence on intramolecular interactions and aromaticity in meta and para nitroanilines
Theoretical density functional theory (B3LYP/6-31G**) was used to study the intra- and intermolecular interactions of nitrobenzene, aniline, and meta...
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Kinetics of Biochemical Transformation of Aniline and Its Derivatives in Natural Water: Quantitative Estimation of the Substituent Effect
Substituent effect on the rate of biochemical transformation of substituted anilines in natural water has been studied. The process can be described...
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A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions
The distortion/interaction or activation strain model, developed by Houk and Bickelhaupt, relates chemical reactivity to the reagents deformations...
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Influences of the substituents on the Cr=C bond in [(OC)5Cr=C(OEt)-para-C6H4X] complexes: quantum Theory of Atoms in Molecules, Energy Decomposition Analysis, and Interacting Quantum Atoms
AbstractThis study was conducted to investigate the effect of various substituents on the Cr = C bond in the [(OC) 5 Cr = C(OEt)- para -C 6 H 4 X] complexes...
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Understanding the role played by protic ionic liquids (PILs) and the substituent effect for enhancing the generation of Z-cinnamic acid derivatives†
Photoisomerization of a series of substituted E -cinnamic acids in MeCN in their acid forms and as their corresponding protic ionic liquids (PILs)...
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Geometry-controlled reactivity and dynamics in organic molecules
It is well established that strain in organic molecules is linked to having nonideal bond lengths, bond angles and unfavourable non-covalent...
