Factor analysis of error in oxidation potential calculation: A machine learning study
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26953
Abstract: The conductor‐like polarizable continuum model (C‐PCM), which is a low‐cost solvation model, cannot treat characteristic interactions between the solvent and substructure(s) of the solute. Moreover, the error in a charged system is significant. Using machine… read more here.
Keywords: oxidation potential; machine learning; error; error oxidation ... See more keywords
An accurate prediction of oxidation potential for a series of phenylthiophene derivatives
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113173
Abstract: Abstract The high-level composite G4 method is used to calculate the gas phase standard molar enthalpies of formation (ΔHf,298) for a series of 3-(para-X-phenyl)thiophenes (PTs), in which X is referred to as the -CH3, -OCH3,… read more here.
Keywords: eox values; accurate prediction; oxidation potential; prediction oxidation ... See more keywords
Electrochemical oxidation of flavonoids: PM6 and DFT for elucidating electronic changes and modelling oxidation potential (part II)
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2019.111730
Abstract: Abstract This paper is a continuation of our studies on the dependence of the first electrochemical oxidation potential, Ep1, on the electronic structures of flavonoids. For this purpose, a set of 20 flavonoids and their… read more here.
Keywords: flavonoids pm6; oxidation flavonoids; oxidation; electrochemical oxidation ... See more keywords
Oxidation Potential Tunable Organic Molecules and Their Catalytic Application to Aerobic Dehydrogenation of Tetrahydroquinolines.
Sign Up to like & getrecommendations! Published in 2018 at "Organic letters"
DOI: 10.1021/acs.orglett.8b02749
Abstract: In this work, oxidation potential tunable organic molecules, alkyl 2-phenyl hydrazocarboxylates, were disclosed. The exquisite tuning of their oxidation potentials facilitated a catalytic dehydrogenation of 1,2,3,4-tetrahydroquinolines in the presence of Mn(Pc) and O2. read more here.
Keywords: tunable organic; organic molecules; potential tunable; dehydrogenation tetrahydroquinolines ... See more keywords
Aggregation-Dependent Oxidation of Metal Nanoparticles.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b05957
Abstract: Here we describe the effect of aggregation on the oxidation of citrate-stabilized Au nanoparticles (NPs) attached electrostatically to amine-functionalized glass/ITO electrodes. When the Au NPs are attached to the electrode from a solution with pH… read more here.
Keywords: aggregation; dependent oxidation; oxidation; solution ... See more keywords
Exploring the Enhanced Oxidation Potential through Green Synthesis of Ofloxacin–Silver Complex: Investigating Silver and Ofloxacin Interaction at Varied Concentrations
Sign Up to like & getrecommendations! Published in 2024 at "Journal of The Electrochemical Society"
DOI: 10.1149/1945-7111/ad6e1b
Abstract: The purpose for this work is to synthesize ofloxacin–Silver(I) complex with the highest oxidation potential in liquid state with green methodology. Initially, we investigated the complexation of the OFL ligand with silver ions using UV-visible… read more here.
Keywords: spectroscopy; silver; ofloxacin silver; ofl ... See more keywords