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2 Polish Journal of Chemistry

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

100%

Alizadeh K. , Shamsipur M. , Biglari Z. , Namazian M.

2009

tom Vol. 83, nr 10

1771-1782

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.

Differential Pulse Polarographic Study of Mercury Complexes with Some Substituted Pyrimidines in Binary Acetonitrile-Dimethylformamide Mixtures

88%

Maddah B. , Alizadeh K. , Shamsipur M. , Moghimi A. , Ganjali M.

2006

tom Vol. 80, nr 5

737-744

The complex formation of Hg2+ ion with five synthesized substituted pyrimidines in binary acetonitrile-dimethylformamide (AN-DMF) mixtures was studied by differential pulse polarography at 25 graduate C. The stoichiometry and stability of the complexeswere determined by monitoring the shift in the Hg2+ differential pulse peak potential against the pyrimidines concentration. In all cases studied, itwas found that the stability of the resulting 1:1 complex decreases drastically by increasing the amount of dimethylformamide in the binary mixtures. The observed stability order in a given solvent mixture is discussed in terms of the solvating ability of the solvent, donor site number, and steric hindrance on the pyrimidines.