title: Theoretical studies on electrochemistry of p-aminophenol.
abstract: 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 0.728V. 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 0.682V at B3LYP/6-31G(d,p) level and 0.622V 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.
authors.affiliation: Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, Chemistry Department, Huaiyin Teachers College, Huaian 223300, People's Republic of China. songyuanzhi@126.com
authors.forename: Yuanzhi
authors.initials: Y
authors.lastname: Song
mesh_terms: D000627:Aminophenols / Q000737:chemistry*; D002021:Buffers; D004563:Electrochemistry; D004566:Electrodes; D005740:Gases; D006863:Hydrogen-Ion Concentration; D008958:Models, Molecular; D008962:Models, Theoretical; D010084:Oxidation-Reduction; D010710:Phosphates / Q000737:chemistry; D012996:Solutions / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics
chemical_list: D000627:Aminophenols; D002021:Buffers; D005740:Gases; D010710:Phosphates; D012996:Solutions; C026729:4-aminophenol