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http://yadda.icm.edu.pl:80/baztech/element/bwmeta1.element.baztech-article-BUJ7-0015-0086

Czasopismo

Polish Journal of Chemistry

Tytuł artykułu

Computational Electrochemistry of the Two-Step Reduction Potentials of Some Quinones Using DFT Response Combined with CPCM Continuum Solvation Model in Acetonitrile

Autorzy Alizadeh, K.  Shamsipur, M.  Biglari, Z.  Namazian, M. 
Treść / Zawartość
Warianty tytułu
Języki publikacji EN
Abstrakty
EN DFT calculations have been performed using B3LYP with 6-31G* and 6-31G** basis sets in combination with CPCM (COSMO) dielectric continuum model to investigate two stepwise reduction potentials for eight different quinone derivatives in acetonitrile solution. The electrode potentials of quinone molecules were calculated relative to a reference molecule and compared with the experimental findings. The root mean square errors (r.m.s.) of the calculations based on B3LYP/6-31G* and B3LYP/6-31G** methods found to be 0.14 and 0.12 V, respectively. Analysis of correlation between the experimental electrode reduction potentials and the theoretically calculated values revealed that notable relations existed between the two stepwise reduction electrode potentials and the eigenvalues of LUMOs of the quinone derivatives.
Słowa kluczowe
EN electrode potentials   quinone derivatives   DFT methods   COSMO calculations   LUMO energies  
Wydawca Polskie Towarzystwo Chemiczne
Czasopismo Polish Journal of Chemistry
Rocznik 2009
Tom Vol. 83, nr 10
Strony 1771--1782
Opis fizyczny Bibliogr. 45 poz., rys.
Twórcy
autor Alizadeh, K.
autor Shamsipur, M.
autor Biglari, Z.
autor Namazian, M.
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