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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

Alizadeh, K; Shamsipur, M; Biglari, Z; Namazian, Mansoor


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**...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Polish Journal of Chemistry


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