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| http://dx.doi.org/10.1021/ja0754204 | DOI Listing |
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Mechanistic Pathways in Cyanide-Mediated Benzoin Condensation: A Comprehensive Electron Localisation Function (ELF) and Catastrophe Theory Analysis of the Umpolung Reaction.
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Faculty of Chemistry, University of Wroclaw, 50-383 Wroclaw, Poland.
This research investigates the mechanism of the cyanide-type umpolung reaction in benzoin condensation using topological analysis of ELF and catastrophe theory. The study achieves a comprehensive understanding of the evolution of chemical bonds and non-bonding electron density in the reaction of benzaldehyde and cyanide ions. The results reveal that the reaction proceeds through five transition state structures, with the formation of Lapworth's cyanohydrin being the rate-determining step.
View Article and Find Full Text PDFHydrolysis Reactions of p-Nitrophenyl Trifluoroacetate and S-Ethyl Trifluorothioacetate.
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Department of Chemistry and Biochemistry, University of North Florida, Jacksonville, FL 32224, USA.
The formation of water structures can provide significant benefits in organic reactions, stabilizing charge and lowering activation energies. Hydrolysis reactions will frequently rely on water networks to accomplish these goals. Here, we used computational chemistry and experimental kinetics to investigate a model thioester molecule S-ethyl trifluorothioacetate, and extended work on a previously characterized ester p-nitrophenyl trifluoroacetate.
View Article and Find Full Text PDFKinetic Isotope Effect in the Unfolding of a Protein Secondary Structure: Calculations for Beta-Sheet Polyglycine Dimers as a Model.
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Institute of Chemical Kinetics and Combustion SB RAS, 3 Institutskaya Street, Novosibirsk 630090, Russia.
In the present work, we performed calculations of the kinetic isotope effect (KIE) on H/D, N/N, O/O, and C/C isotopic substitution in the dissociation of beta-sheet polyglycine dimers of different lengths into two monomer chains. This dissociation reaction, proceeding via breaking of the interchain hydrogen bonds (H-bonds), is considered to be a model of unfolding of the secondary structure of proteins. The calculated strengthening of the interchain hydrogen bonds N-H⋯O=C due to heavy isotope substitution decreases in the row H/D >> N/N > O/O > C/C.
View Article and Find Full Text PDFBenzo-Fused Phosphepines: Synthesis by Gold(I)-Catalyzed Intramolecular Hydroarylation and Ring Inversion.
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Osaka Metropolitan University: Osaka Koritsu Daigaku, Chemistry, 3-3-138 Sugimoto, Sumiyoshi-ku, 558-8585, Osaka, JAPAN.
Gold(I)-catalyzed intramolecular hydroarylation of dialkynyl(biaryl)phosphine oxides provided versatile benzo-fused phosphepine oxides. O-exo adducts were obtained as the major product, and O-endo adducts were the minor product. O-exo and O-endo indicate the position of an oxygen atom with respect to the central phosphepine framework.
View Article and Find Full Text PDFThe reaction mechanisms of ethylene oxide and propylene oxide with food Simulants: Based on experiments and computational analysis.
Food Res Int
February 2025
College of Food Science and Technology, Shanghai Ocean University, Shanghai 201306, China; Engineering Research Center of Food Thermal-Processing Technology, Shanghai Ocean University, Shanghai 201306, China. Electronic address:
Ethylene oxide (EO) and propylene oxide (PO) are widely used as sterilizing agents in the food industry. However, their residues in food packaging can migrate into food and react with it, affecting the accuracy of residue detection in food. This study aims to explore the reaction mechanisms between EO and PO and aqueous food simulants using both experimental and computational methods.
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