Abstract：
: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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Méndez-Hernández DD,Tarakeshwar P,Gust D,Moore TA,Moore AL,Mujica Vdoi
10.1007/s00894-012-1694-7subject
Has Abstractpub_date
2013-07-01 00:00:00pages
2845-8issue
7eissn
1610-2940issn
0948-5023journal_volume
19pub_type
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