Computational electrochemistry of aqueous two-electron reduction potentials of some amino-9,10-anthraquinone derivatives

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The electrode potential of five different amino-derivatives of 9,10-anthraquinone have been calculated using semi-empirical PM3, ab initio calculations at the HF level of theory and DFT at the level of B3LYP methods. The polarizeable continuum model is used to describe the solvent. The root-mean-square errors (r.m.s.) of the calculations based on PM3, HF and DFT methods are 0.117, 0.037 and 0.058 V, respectively. Analysis of correlation between the experimental electrode potentials and the theoretically calculated values revealed that notable relations existed between the electrode potentials and the eigenvalues of HOMOs of the aminoanthraquinone derivatives.