Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2006-10-01

Calculation of standard electrode potential of half reaction for benzoquinone and hydroquinone.

Yuanzhi Song, Jimin Xie, Yang Song, Huoming Shu, Ganqing Zhao, Xiaomeng Lv, Wen Xie

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 65(2) , 333-9, (2006)

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Abstract

Geometric parameters, the vibrational frequencies and thermochemical values of benzoquinone and hydroquinone were computed using ab initio molecular orbital calculations (HF) and density function theory (B3LYP) methods with the 6-31G(d) basis set, respectively. The calculated frequencies for benzoquinone and hydroquinone were used for the assignment of the IR frequencies observed in the experimental IR spectrum. Cyclic voltammetry with a glassy carbon electrode of hydroquinone solutions in phosphate buffers at pH 7.0 showed that standard electrode potential of half reaction for benzoquinone and hydroquinone is 0.714V. Standard electrode potential of half reaction for benzoquinone and hydroquinone was calculated using the sum of electronic and thermal free energies, enthalpies of sublimation and energies of solvation for benzoquinone and hydroquinone.