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