A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound
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...
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MDPI AG
2019-02-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/24/4/819 |
| _version_ | 1818032086064300032 |
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| author | Toru Matsui Jong-Won Song |
| author_facet | Toru Matsui Jong-Won Song |
| author_sort | Toru Matsui |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-10T06:01:46Z |
| format | Article |
| id | doaj.art-72ff5146e6124c78a58aa7f1f61f6c0c |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-10T06:01:46Z |
| publishDate | 2019-02-01 |
| publisher | MDPI AG |
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| series | Molecules |
| spelling | doaj.art-72ff5146e6124c78a58aa7f1f61f6c0c2022-12-22T01:59:48ZengMDPI AGMolecules1420-30492019-02-0124481910.3390/molecules24040819molecules24040819A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme CompoundToru Matsui0Jong-Won Song1Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, JapanDepartment of Chemistry Education, Daegu University, Gyeongsan-si 113-8656, KoreaWe 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.https://www.mdpi.com/1420-3049/24/4/819metal complexrange-separated density functional theory (DFT)redox potential |
| spellingShingle | Toru Matsui Jong-Won Song A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound Molecules metal complex range-separated density functional theory (DFT) redox potential |
| title | A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound |
| title_full | A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound |
| title_fullStr | A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound |
| title_full_unstemmed | A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound |
| title_short | A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound |
| title_sort | density functional theory based scheme to compute the redox potential of a transition metal complex applications to heme compound |
| topic | metal complex range-separated density functional theory (DFT) redox potential |
| url | https://www.mdpi.com/1420-3049/24/4/819 |
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