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Open AccessArticle

A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound

by 1,* and 2,*
1
Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
2
Department of Chemistry Education, Daegu University, Gyeongsan-si 113-8656, Korea
*
Authors to whom correspondence should be addressed.
Academic Editors: Yasutaka Kitagawa, Ryohei Kishi and Masayoshi Nakano
Molecules 2019, 24(4), 819; https://doi.org/10.3390/molecules24040819
Received: 30 December 2018 / Revised: 18 February 2019 / Accepted: 21 February 2019 / Published: 25 February 2019
(This article belongs to the Special Issue Open-Shell Systems for Functional Materials)
We estimated the redox potential of a model heme compound by using the combination of our density functionals with a computational scheme, which corrects the solvation energy to the normal solvent model. Among many density functionals, the LC-BOP12 functional gave the smallest mean absolute error of 0.16 V in the test molecular sets. The application of these methods revealed that the redox potential of a model heme can be controlled within 200 mV by changing the protonation state and even within 20 mV by the flipping of the ligand histidine. In addition, the redox potential depends on the inverse of the dielectric constant, which controls the surroundings. The computational results also imply that a system with a low dielectric constant avoids the charged molecule by controlling either the redox potential or the protonation system. View Full-Text
Keywords: metal complex; range-separated density functional theory (DFT); redox potential metal complex; range-separated density functional theory (DFT); redox potential
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MDPI and ACS Style

Matsui, T.; Song, J.-W. A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound. Molecules 2019, 24, 819. https://doi.org/10.3390/molecules24040819

AMA Style

Matsui T, Song J-W. A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound. Molecules. 2019; 24(4):819. https://doi.org/10.3390/molecules24040819

Chicago/Turabian Style

Matsui, Toru; Song, Jong-Won. 2019. "A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound" Molecules 24, no. 4: 819. https://doi.org/10.3390/molecules24040819

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