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• W4382134700 abstract "Electrode potential of 1,4-dihydroxy-9,10-anthraquinone-2-sulphonate (quinizarin; QZ) was calculated in water. The calculated value was compared with the experimental value obtained by linear sweep voltammetry. DFT calculations with the 6-31G basis set have been used to compute the redox potentials for QZ. The resulting data illustrated that the method was likely to be useful for the prediction of biomolecules electrode potentials in different aprotic solvents. The dipole moment, electron affinity, ionization potential, electronegativity, absolute hardness, highest occupied molecular orbital (HOMO) and the energy of the lowest unoccupied molecular orbital (LUMO) were calculated in water. The IR frequencies and those intensities were calculated by DFT method." @default.
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• W4382134700 date "2009-10-01" @default.
• W4382134700 modified "2023-10-04" @default.
• W4382134700 title "Application of DFT Method for Determination of IR Frequencies and Electrochemical Properties of 1,4-dihydroxy-9,10-anthraquinone-2-sulphonate" @default.
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• W4382134700 doi "https://doi.org/10.1016/s1452-3981(23)15233-3" @default.
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