title: Calculation of standard electrode potential of half reaction for benzoquinone and hydroquinone.
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.
authors.affiliation: School of Chemistry & Chemical Engineering, Jiangsu University, Zhenjiang 212013, People's Republic of China. songyuanzhi@sina.com
authors.forename: Yuanzhi
authors.initials: Y
authors.lastname: Song
authors.forename: Jimin
authors.initials: J
authors.lastname: Xie
authors.forename: Yang
authors.initials: Y
authors.lastname: Song
authors.forename: Huoming
authors.initials: H
authors.lastname: Shu
authors.forename: Ganqing
authors.initials: G
authors.lastname: Zhao
authors.forename: Xiaomeng
authors.initials: X
authors.lastname: Lv
authors.forename: Wen
authors.initials: W
authors.lastname: Xie
mesh_terms: D016227:Benzoquinones / Q000737:chemistry*; D004563:Electrochemistry; D004566:Electrodes; D004735:Energy Transfer; D006358:Hot Temperature; D008958:Models, Molecular; D010084:Oxidation-Reduction; D011802:Quinidine / Q000031:analogs & derivatives* / Q000737:chemistry; D012996:Solutions; D014732:Vibration
chemical_list: D016227:Benzoquinones; D012996:Solutions; C004532:quinone; C014486:hydroquinidine; D011802:Quinidine