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Computational Study of Oxidation Potential Fluctuation of Ketone Molecule
https://doi.org/10.24517/00011971
https://doi.org/10.24517/000119712139cebf-294f-4489-ba3d-2256da90140f
名前 / ファイル | ライセンス | アクション |
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ISCS2013Proceedings-45-52.pdf (1.2 MB)
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Item type | 報告書 / Research Paper(1) | |||||
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公開日 | 2017-10-03 | |||||
タイトル | ||||||
タイトル | Computational Study of Oxidation Potential Fluctuation of Ketone Molecule | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_18ws | |||||
資源タイプ | research report | |||||
ID登録 | ||||||
ID登録 | 10.24517/00011971 | |||||
ID登録タイプ | JaLC | |||||
著者別表示 |
齋藤, 大明
× 齋藤, 大明× 長尾, 秀実× 川口, 一朋 |
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書誌情報 |
Recent development in computational science : Selected Papers from the International Symposium on Computational Science - International Symposium on Computational Science Kanazawa University, Japan 巻 4, p. 45-52, 発行日 2013-02-01 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 2223-0785 | |||||
出版者 | ||||||
出版者 | Kanazawa e-Publishing | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | This study focus on investigating the oxidation potential fluctuation of organic molecule in the solution. The organic molecule that was investigated is 3-pentanone molecule that has oxi-dation potential 0.143 V experimentally. The oxidation potential was calculated using Born-Haber cycle approximation involving the calculation of gas phase Gibbs free energy and solvation energy of reduced and the oxidized state. The reduced state represents a neutral charge molecule and the oxidized state represents a radical cation molecule. The first, molecular dynamics (MD) simulation of both state was performed for 2 ns time. Then, 400 snapshot structures of both state molecule was captured. Gas phase Gibbs free energy and solvation energy were calculated using MP2 theory with cc-pvdz basis set and the solvation effect was approached using Polarizable Continuum Model (PCM). Normal Hydrogen Electrode (NHE), that has redox potential 4.44 V experimentally, was used as reference electrode. The result shows the different of gas phase Gibbs free energy average of both state was 756.97 ± 21.598 kJ/mol, and solvation energy average of reduced and oxidized state were -18.42 kJ/mol ± 1.482 kJ/mol, and -219.02 ± 1.094 kJ/mol respectively. Then, the oxidation potential was calculated by substituting gas phase Gibbs free energy and solvation energy into Born-Haber cycle approximation. The calculation result shows the average of oxidation po-tential value is 1.396 ± 0.225 V. The deviation of oxidation potential confirms the fluctuation of oxidation potential during the simulation. | |||||
権利 | ||||||
権利情報 | Organizing Committee of ISCS 2013 | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 |