Corrigendum to “Prediction of electrode potentials of some quinone derivatives in acetonitrile” [J. Mol. Struct. (Theochem) 625 (2003) 235–241)]

Namazian, Mansoor; Norouzi, Parviz; Ranjbar, Reza

doi:10.1016/j.theochem.2003.10.047

Cited by 24 publications

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“…Of these models, the polarizable continuum model, PCM, 17 represents the solvent as a polarizable continuum and places the solute in a cavity within the solvent, the cavity consisting of a series of overlapping spheres. The PCM model produced reasonable results in describing solvation effects on redox potentials in electrochemical reactions 13,18 and was used in our calculations. …”

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confidence: 87%

Calculations of Oxidation Potentials of Redox Shuttle Additives for Li-Ion Cells

Wang

Buhrmester

Dahn

2006

J. Electrochem. Soc.

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The oxidation potentials of seventeen molecules used as candidate shuttle additives in Li-ion cells were calculated using density functional theory and compared with experiment. The root-mean-square deviation between the calculated and measured oxidation potentials of these seventeen molecules is 0.15 V with the maximum deviation being 0.25 V, indicating that the ab initio calculation is in good agreement with the experiment. Neglecting thermal contributions in the calculation of standard oxidation potentials at ambient conditions does not lead to significant errors. An empirical relation between the oxidation potentials and the orbital energies of these molecules in solution is presented. The oxidation potential of a molecule could be estimated based on the orbital energy of the molecule's highest occupied molecular orbital or its cation's lowest unoccupied molecular orbital in solution with an error less than 0.3 V for most molecules reported.Redox shuttle electrolyte additives in lithium and lithium-ion batteries have been long proposed to protect against the overcharge of cells in series-connected batteries. 1-10 The shuttle molecule has a defined oxidation potential at which it gives an electron to the positive electrodeIt then travels to the negative electrode and the reverse reaction occursThe electron travels between the electrodes in the external circuit. The shuttle molecule S then diffuses back to the positive electrode where Reaction 1 takes place again. The shuttle molecule therefore carries the charging current at a defined potential. In a recent paper, 11 we reported the screening of 58 aromatic organic molecules as chemical shuttle candidates to provide overcharge protection for LiFePO 4 /graphite and LiFePO 4 /Li 4/3 Ti 5/3 O 4 Li-ion cells. It resulted in the successful identification of 2,5-di-tert-butyl-1,4-dimethoxybenzene as a redox shuttle additive to protect against both the overcharge and overdischarge of LiFePO 4 -based Li-ion cells. 12 Meanwhile, in cooperation with the experiment we have systematically performed quantum chemical calculations on the candidate shuttle molecules mainly to evaluate their oxidation potentials. In this paper, we report computational and experimental results for the oxidation potentials for 17 molecules covering four classes of molecules/radicals: 8 aromatic molecules, 3 TEMPO or 2,2,6,6-tetramethylpiperidinyloxy-like radicals, 3 pyridine NO-like molecules, and 3 N-substituted phenothiazine molecules. The agreement between the calculation and experiment is very good. The root-mean-square deviation between the calculated and measured oxidation potentials of these 17 molecules is 0.15 V, with the maximum deviation being 0.25 V. With such a precision, quantum chemical calculation becomes a powerful tool in the processes of searching for new chemical shuttle candidates. We may eliminate those candidates for which the calculated oxidation potentials are out of the desired range. By modifying existing molecules, the redox potentials can be estimated through calcula...

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confidence: 87%

Calculations of Oxidation Potentials of Redox Shuttle Additives for Li-Ion Cells

Wang

Buhrmester

Dahn

2006

J. Electrochem. Soc.

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“…Thus, the ability of calculating redox potentials accurately using the theoretical methods would be advantageous in a number of different areas, particularly where the experimental measurements are difficult, due to complex chemical equilibria and reactions of the chemical species involved. Recently, a number of reports dealing with the calculation of electrode potentials of several quinine derivatives have been published in the literature [35][36][37][38][39][40].…”

Section: Introductionmentioning

confidence: 99%

Cyclic voltammetric, computational, and quantitative structure–electrochemistry relationship studies of the reduction of several 9,10-anthraquinone derivatives

Shamsipur

Siroueinejad

Hemmateenejad

et al. 2007

Journal of Electroanalytical Chemistry

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“…Furthermore, for the species that are highly unstable (e.g., organic radicals), it can be very difficult to measure their redox potentials experimentally [1][2][3][4]. Recently, a number of reports dealing with the calculation of electrode potentials of several quinone derivatives have been published in the literature [5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Calculation of the two-step reduction potentials of some quinones in acetonitrile

Alizadeh

Shamsipur

2008

Journal of Molecular Structure: THEOCHEM

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Corrigendum to “Prediction of electrode potentials of some quinone derivatives in acetonitrile” [J. Mol. Struct. (Theochem) 625 (2003) 235–241)]

Cited by 24 publications

References 0 publications

Calculations of Oxidation Potentials of Redox Shuttle Additives for Li-Ion Cells

Calculations of Oxidation Potentials of Redox Shuttle Additives for Li-Ion Cells

Cyclic voltammetric, computational, and quantitative structure–electrochemistry relationship studies of the reduction of several 9,10-anthraquinone derivatives

Calculation of the two-step reduction potentials of some quinones in acetonitrile

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