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

• Autorzy: Alizadeh K. , Seyyed S. , Shamsipur M.
• Języki publikacji: EN

Abstrakty

EN

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).

Słowa kluczowe

EN

aromatic hydrocarbons derivatives; calculations of oxidation potentials; polarizable continuum model; predicted redox values

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2008
• Tom: Vol. 82, nr 7
• Strony: 1449--1449
• Opis fizyczny: –1456, Bibliogr. 32 poz., rys.

Twórcy

autor

Alizadeh K.

autor

Seyyed S.

autor

Shamsipur M.

• Department of Chemistry, Lorestan University, Khoramabad, Iran,

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