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Computational exploration of the electrochemical oxidation mechanism of thiocyanate catalyzed by cobalt-phthalocyanines.
Phys Chem Chem Phys
January 2025
Departamento de Química, Facultad de Ciencias, Universidad de Chile, P. O. Box 653, Las Palmeras 3425, Ñuñoa, Santiago, Chile.
In this study, we focused on the mechanism of the electrocatalytic oxidation of thiocyanate, which in traditional electrodes typically requires high overpotentials. As models for reducing these overpotentials and catalyzing the reaction, we used a set of modified cobalt phthalocyanines (CoPc), known as electrocatalysts. Using DFT calculations, we explored how modifications to CoPc by adding electron-donating and withdrawing groups and the coordination of 4-amino thiophenol impact the oxidation process.
View Article and Find Full Text PDFConsensus outcomes between health professionals and parents for oral corticosteroids in treating preschool wheeze: a multi-national survey and nominal group technique study.
Arch Dis Child
January 2025
Department of Child Life and Health, University of Edinburgh Institute for Regeneration and Repair, Edinburgh, UK.
Objective: To obtain priority consensus for outcome measures of oral corticosteroid treatment of preschool wheeze that represent stakeholder groups.
Design: (1) A systematic review to identify a set of outcome measures; (2) an international survey for healthcare professionals (HCPs) and a nominal group meeting with parents; (3) a final consensus nominal group meeting with key HCPs (trial investigators and paediatric emergency medicine clinicians) and the same parent group.
Main Outcome Measures: Consensus priority of treatment outcome measures, outcome minimal clinically important differences (MCIDs) and level of concerns about adverse effects.
Neighboring-Group Participation by a Less Electron-Donating, Participating C-2-Ester Ensures Higher 1,2- Stereoselectivity in Nucleophilic Substitution Reactions of Furanosyl Acetals.
J Org Chem
January 2025
Department of Chemistry, New York University, 100 Washington Square East, New York, New York 10003, United States.
Nucleophilic substitution reactions of C-2-acyloxy furanosyl acetals can be highly diastereoselective. We here show that the presence of a less electron-donating -nitrobenzoyloxy group at C-2 of a furanosyl acetal can be of use to control the 1,2- stereoselectivity of acetal substitution reactions with higher stereoselectivity than the analogue with the more electron-donating benzoyloxy group, just as what was observed in the pyranosyl system. Computational results support a reaction manifold involving both open oxocarbenium ions and -dioxolenium ions to provide the 1,2- and 1,2- products.
View Article and Find Full Text PDFA study on indolo[3,2,1-]carbazole donor-based dye-sensitized solar cells and effects from addition of auxiliary donors.
Phys Chem Chem Phys
January 2025
Department of Physics, Assam University, Silchar-788011, India.
Density functional theory has been employed to study indolo[3,2,1-]carbazole donor-based dyes, incorporating one and two units of 2,4-dimethoxybenzene auxiliary donors. Electrostatic potential analysis highlights the dye with one auxiliary donor (D2) as having the highest charge-donating capability. Structural analysis shows that auxiliary donors enhance planarity, reduce steric hindrance, and improve π-conjugation.
View Article and Find Full Text PDFUltrasound-assisted and Efficient Multicomponent Synthesis of 4H-Pyran Derivatives catalyzed by LiOH.H2O in Water.
Curr Org Synth
January 2025
Laboratoire de Chimie Organique (LR17ES08), Faculté des Sciences de Sfax, University of Sfax, Route de Soukra Km 3.5, BP 1171, 3000, Sfax, Tunisia.
Aim And Objective: It is well established that 4H-pyran derivatives hold a significant position in synthetic organic chemistry due to their diverse biological and pharmacological properties. This work aims to introduce a novel synthetic pathway for highly functionalized 4H-pyran derivatives, achieved through a 1,4-Michael addition followed by a cascade cyclization. This reaction is catalyzed by LiOH·H2O under ultrasonic irradiation in water, offering an efficient and environmentally friendly approach.
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