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1 2008

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Density Functional Theory Calculations of Oxidation Potentials of Some Aromatic Hydrocarbons Derivatives in Acetonitrile

Alizadeh K., Seyyed S., Shamsipur M.

Polish Journal of Chemistry

2008

Vol. 82, nr 7

1449-1449

Density functional theory method at the level of B3LYP in combination with the polarizable continuum model have been used to compute one-electron oxidation potentials for fifteen different aromatic hydrocarbons derivatives in acetonitrile solution. A linear relation ship was observed between the the o retically predicted redox values and experimentally determined anodic peak potentials of the aromatic hydrocarbons derivatives. A good correlation is also found between experimental anodic peak oxidation potentials and a simple computed property, namely the energy of the high est occupied molecular orbital for neutral or radical cation of the aromatic hydrocarbons in acetonitrile (R2 = 0.95).