Further insights in DFT calculations of redox potential for iron complexes: The ferrocenium/ferrocene system

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• 作者：Martha M. Flores-Leonar ^{martha14@gmail.com} ; Rafael Moreno-Esparza ^{moresp@unam.mx} ; Ví ; ctor M. Ugalde-Saldí ; var ; ^vmus@unam.mx ; Carlos Amador-Bedolla ; ^{carlos.amador@unam.mx}
• 关键词：Redox potential ; Ferrocenium ; Ferrocene ; DFT calculations
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：167-173
• 全文大小：462 K
• 卷排序：1099

文摘

Accurate DFT redox potential calculation of the Fc+/Fc system was performed. Several functionals, basis sets and solvation models were tested. An structural, energetic and redox potential analysis was carried out. Results suggest that ωB97X-D, SDD/cc-pVTZ and PCM have the best performance. Present methodology to be applied to predict redox potentials of different Fe complexes.