title: Density-functional theory studies on standard electrode potentials of half reaction for L-adrenaline and adrenalinequinone.
abstract: DFT (B3LY/6-31G(d) and B3PW91/6-31G(d)) calculations are performed for L-adrenaline and adrenalinequinone. The calculated IR spectrum of L-adrenaline is used for the assignment of IR frequencies that are observed in the experimental IR spectrum. Cyclic voltammetry with a platinum electrode of L-adrenaline solutions in phosphate buffers at pH 1 shows that standard electrode potential of half reaction for L-adrenaline and adrenalinequinone is 0.803 V. Standard electrode potential of half reaction for L-adrenaline and adrenalinequinone is calculated using the energies of solvation and the sum of electronic and thermal free energies of L-adrenaline and adrenalinequinone.
authors.affiliation: Chemistry Department, Huaiyin Teachers College, Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, Huai An 223300, People's Republic of China. songyuanzhi@sina.com.cn
authors.forename: Yuanzhi
authors.initials: Y
authors.lastname: Song
authors.forename: JianFeng
authors.initials: J
authors.lastname: Zhou
authors.forename: Yang
authors.initials: Y
authors.lastname: Song
authors.forename: Yongge
authors.initials: Y
authors.lastname: Wei
authors.forename: Hong
authors.initials: H
authors.lastname: Wang
mesh_terms: D004563:Electrochemistry; D004566:Electrodes; D004837:Epinephrine / Q000031:analogs & derivatives* / Q000737:chemistry*; D008958:Models, Molecular; D011809:Quinones / Q000737:chemistry*; D012997:Solvents; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics
chemical_list: D011809:Quinones; D012997:Solvents; C506410:adrenalinequinone; D004837:Epinephrine