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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Theoretical studies on electrochemistry of p-aminophenol
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Theoretical studies on electrochemistry of p-aminophenol

机译：对氨基苯酚的电化学理论研究

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Geometric parameters, vibrational frequencies and thermochemical values of p-quinonimine (p-Q) and p-aminophenol (P-AP) were computed by ab initio calculation (HF) and density function theory (DFT) with the 6-31 G(d,p) basis set. Cyclic voltammetry with a goldren electrode of p-AP solutions in phosphate buffers at pH 7.30 showed that standard electrode potential of half reaction for (P-Q) and (P-AP) is 0.728 V. Standard electrode potential of half reaction for p-Q and p-AP were calculated using the sum of electronic and thermal free energies of p-Q and p-AP with normal hydrogen electrode (NHE) as a reference electrode. The results show that the theoretical standard electrode potential of half reaction for p-Q and p-AP is 0.682 V at B3LYP/6-31 G(d,p) level and 0.622 V at HF/6-31 G(d,p) level, respectively, indicating that computed standard electrode potential at B3LYP/6-3 I G(d,p) level are more reliable than that at HF/6-31 G(d,p) level. (c) 2006 Elsevier B.V. All rights reserved.
机译：对苯二甲胺（pQ）和对氨基苯酚（P-AP）的几何参数，振动频率和热化学值通过从头算（HF）和密度函数理论（DFT）在6-31 G（d，p ）基础集。用pH值为7.30的磷酸盐缓冲液中的p-AP溶液的金电极对伏安进行循环伏安法显示，（PQ）和（P-AP）的半反应标准电极电位为0.728 V. pQ和p-使用正常氢电极（NHE）作为参比电极的pQ和p-AP的电子和热自由能的总和计算AP。结果表明，pQ和p-AP半反应的理论标准电势在B3LYP / 6-31 G（d，p）时为0.682 V，在HF / 6-31 G（d，p）时为0.622 V分别表示在B3LYP / 6-3 IG（d，p）处计算的标准电极电势比在HF / 6-31 G（d，p）处计算的标准电极电势更可靠。 （c）2006 Elsevier B.V.保留所有权利。

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