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

Alizadeh, K.; Seyyed, S.; Shamsipur, M.

Artykuł - szczegóły

Tytuł artykułu

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

Autorzy

Alizadeh K. , Seyyed S. , Shamsipur M.

Identyfikatory

Języki publikacji

Abstrakty

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

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, Alizadehk@ya hoo.com

Bibliografia

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Identyfikator YADDA

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