DOI: 10.1021/jp811388w. Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?

Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?

10.1021/jp811388w

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry A (316)

Bibliography

Roy, L. E., Jakubikova, E., Guthrie, M. G., & Batista, E. R. (2009). Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods? The Journal of Physical Chemistry A, 113(24), 6745â6750.

Authors 4

Lindsay E. Roy (first)
Elena Jakubikova (additional)
M. Graham Guthrie (additional)
Enrique R. Batista (additional)

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Note that the absolute potential of SHE vary depending upon the solvent and one must use caution when referring their calculations to SHE.
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As an aside, we reevaluated our ferrocene results using the calculated half-cell potential for SHE in CH3CN and DMSO by Cramer, Truhlar, and co-workers (ref76) and later standardized by Fawcett (ref61) and found that the calculated oxidation potential is still off significantly. We attribute these errors to basis set and solvation model discrepancies. These results can be found in theSupporting Information.

Dates

Type	When
Created	16 years, 3 months ago (May 21, 2009, 9:18 a.m.)
Deposited	2 years, 4 months ago (April 6, 2023, 6:20 p.m.)
Indexed	3 weeks, 4 days ago (Aug. 6, 2025, 8:56 a.m.)
Issued	16 years, 3 months ago (May 21, 2009)
Published	16 years, 3 months ago (May 21, 2009)
Published Online	16 years, 3 months ago (May 21, 2009)
Published Print	16 years, 2 months ago (June 18, 2009)

Funders 0

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BibTeX

@article{Roy_2009, title={Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?}, volume={113}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/jp811388w}, DOI={10.1021/jp811388w}, number={24}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Roy, Lindsay E. and Jakubikova, Elena and Guthrie, M. Graham and Batista, Enrique R.}, year={2009}, month=may, pages={6745–6750} }

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    }
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