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   Articles with "redox potentials" as a keyword



A Systematic Study on the Redox Potentials of Phenazine-derivatives in Aqueous Media: A Combined Computational and Experimental Work.

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recommendations! Published in 2023 at "ChemSusChem"

DOI: 10.1002/cssc.202201984

Abstract: Phenazines are an emerging class of organic compounds that have been recently utilized in aqueous redox flow batteries, a promising technology for large-scale energy storage. By performing a virtual screening based on density functional theory… read more here.

Keywords: phenazine derivatives; aqueous media; redox potentials; redox ... See more keywords

Steric tuning of spin states and redox potentials in tris(imidazole) triazacyclononane complexes of Fe2+/3+ and Co2+/3+

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recommendations! Published in 2025 at "European Journal of Inorganic Chemistry"

DOI: 10.1002/ejic.202400739

Abstract: A series of Co2+/3+ and Fe2+/3+ complexes is prepared using three variants of a hexadentate tris(imidazole)triazacyclononane ligand bearing different 4‐alkyl substituents on the imidazole rings. The steric bulk of the alkyl substituent (R = H,… read more here.

Keywords: spin states; redox potentials; tris imidazole; steric tuning ... See more keywords

Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts

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recommendations! Published in 2022 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.26890

Abstract: Quantum‐mechanical‐based computational design of molecular catalysts requires accurate and fast electronic structure calculations to determine and predict properties of transition‐metal complexes. For Zr‐based molecular complexes related to polyethylene catalysis, previous evaluation of density functional theory… read more here.

Keywords: evaluation; ionization; functional theory; redox potentials ... See more keywords

Limiting factors in the accuracy of DFT calculation for redox potentials

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recommendations! Published in 2024 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.27320

Abstract: In the present study, we have investigated factors affecting the accuracy of computational chemistry calculation of redox potentials, namely the gas‐phase ionization energy (IE) and electron affinity (EA), and the continuum solvation effect. In general,… read more here.

Keywords: redox potentials; limiting factors; chemistry; calculation redox ... See more keywords

Assessing Electronic‐Structure Methods for Redox Potentials of an Iron‐Sulfur Cluster

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recommendations! Published in 2025 at "International Journal of Quantum Chemistry"

DOI: 10.1002/qua.70068

Abstract: Iron‐sulfur (FeS) clusters play a crucial role in biological redox processes. In this study, we evaluate the accuracy of various electronic‐structure methods for calculating the redox potentials of the synthetic [Fe4S4(SC(CH3)3)4] cluster by comparing them… read more here.

Keywords: structure methods; iron sulfur; redox potentials; cluster ... See more keywords

Determination of the formal redox potentials of the cyanhaemoglobin/cyanmethaemoglobin and the myoglobin/metmyoglobin couples at neutral pH.

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recommendations! Published in 2018 at "Bioelectrochemistry"

DOI: 10.1016/j.bioelechem.2017.11.012

Abstract: Determination of a representative formal redox potential of the Fe(II)/Fe(III) redox couple in cyanhaemoglobin, at pH=7 and related to the state in solution, was the objective of this work. It was achieved at low concentrations… read more here.

Keywords: redox; formal redox; determination formal; myoglobin ... See more keywords

Redox Potentials of Magnetite Suspensions under Reducing Conditions

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recommendations! Published in 2022 at "Environmental Science & Technology"

DOI: 10.1021/acs.est.2c05196

Abstract: Predicting the redox behavior of magnetite in reducing soils and sediments is challenging because there is neither agreement among measured potentials nor consensus on which Fe(III) | Fe(II) equilibria are most relevant. Here, we measured open-circuit potentials… read more here.

Keywords: behavior; potentials magnetite; redox potentials; suspensions reducing ... See more keywords

Benchmark Study of Redox Potential Calculations for Iron–Sulfur Clusters in Proteins

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recommendations! Published in 2022 at "Inorganic Chemistry"

DOI: 10.1021/acs.inorgchem.1c03422

Abstract: Redox potentials have been calculated for 12 different iron–sulfur sites of 6 different types with 1–4 iron ions. Structures were optimized with combined quantum mechanical and molecular mechanical (QM/MM) methods, and the redox potentials were… read more here.

Keywords: potential calculations; benchmark study; redox potentials; redox potential ... See more keywords

Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches

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recommendations! Published in 2022 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.1c01267

Abstract: Hydrated transition metal ions are prototypical systems that can be used to model properties of transition metals in complex chemical environments. These seemingly simple systems present challenges for computational chemistry and are thus crucial in… read more here.

Keywords: coupled cluster; transition metal; redox potentials; dlpno ... See more keywords
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Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

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recommendations! Published in 2021 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.0c11203

Abstract: Here, we report a theoretical investigation devoted to the ab initio determination of the redox potentials E(Dn+/Dn+1) of a dopant D in a given host lattice. The knowledge of these potentials is of... read more here.

Keywords: host lattice; redox potentials; initio prediction; prediction redox ... See more keywords

Protocols for Understanding the Redox Behavior of Copper-Containing Systems

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recommendations! Published in 2022 at "ACS Omega"

DOI: 10.1021/acsomega.2c05484

Abstract: Suitability of single-reference density functional theory (DFT) methods for the calculation of redox potentials of copper-containing macrocycle complexes was confirmed by the use of T1 diagnostics along with a verification of negligible spin contamination or… read more here.

Keywords: copper; protocols understanding; redox potentials; basis set ... See more keywords