کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1238321 | 1495286 | 2007 | 8 صفحه PDF | دانلود رایگان |

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 6-31G(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/6-31G(d,p) level and 0.622 V at HF/6-31G(d,p) level, respectively, indicating that computed standard electrode potential at B3LYP/6-31G(d,p) level are more reliable than that at HF/6-31G(d,p) level.
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 67, Issues 3–4, July 2007, Pages 611–618