Description
The ability to accurately predict the oxidation and reduction potentials of molecules is very useful in various fields and applications. Quantum mechanical calculations can be used to access this information, yet sometimes the usefulness of these calculations can be limited

The ability to accurately predict the oxidation and reduction potentials of molecules is very useful in various fields and applications. Quantum mechanical calculations can be used to access this information, yet sometimes the usefulness of these calculations can be limited because of the computational requirements for large systems. Methodologies that yield strong linear correlations between calculations and experimental data have been reported, however the balance between accuracy and computational cost is always a major issue. In this work, linear correlations (with an R-2 value of up to 0.9990) between DFT-calculated HOMO/LUMO energies and 70 redox potentials from a series of 51 polycyclic aromatic hydrocarbons (obtained from the literature) are presented. The results are compared to previously reported linear correlations that were obtained with a more expensive computational methodology based on a Born-Haber thermodynamic cycle. It is shown in this article that similar or better correlations can be obtained with a simple and cheaper calculation.
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Details

Title
  • Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons
Date Created
2013-10-28
Resource Type
  • Text
  • Collections this item is in
    Identifier
    • Digital object identifier: 10.1007/s00894-012-1694-7
    • Identifier Type
      International standard serial number
      Identifier Value
      1610-2940
    • Identifier Type
      International standard serial number
      Identifier Value
      0948-5023
    Note
    • This is the authors' final accepted manuscript. The final publication is available at http://link.springer.com/article/10.1007%2Fs00894-012-1694-7.

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    This is a suggested citation. Consult the appropriate style guide for specific citation guidelines.

    Mendez-Hernandez, D. D., Tarakeshwar, P., Gust, D., Moore, T. A., Moore, A. L., & Mujica, V. (2013). Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons. Journal of Molecular Modeling, 19(7), 2845-2848. doi:10.1007/s00894-012-1694-7

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