【作者】 宋远志； 谢吉民； 陈敏； 舒火明； 吴云龙；

【Author】 SONG Yuan-zhi~(*1,2) XIE Ji-min~(*1) CHEN Min~1 WU Yun-long~1 (1.School of Chemistry & Chemical Engineering,Jiangsu University,Zhenjiang 212013;2.Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials,Chemistry Department,Huaiyin Teachers College,Huaian 223300)

【机构】 江苏大学化学与化工学院； 江苏省低维材料重点实验室淮阴师范学院化学系；

【摘要】 邻苯二醌,对苯二醌,邻苯二酚,对苯二酚分子的几何参数,振动频率及热力学参数采用从头算及密度泛函理论进行了计算。在 pH 7.30磷酸盐缓冲溶液中采用循环伏安法测定邻苯二酚的标准电位,以对苯二醌,对苯二酚为参考电极,采用从头算及密度泛函理论计算分子的溶剂化能及自由能变获得的理论电位与实验值一致。更多还原

【Abstract】 Geometric parameters,vibrational frequencies and thermochemical values of o-benzoquinone (o-SQ),p-benzoquinone(p-BQ),pyrocatechol(PC)and p-hydroquinone(p-HQ)were computed using ab initio calculation (HF)and density functional theory (DFT)with the 6-31G (d)and 6-31G (d,p) basis sets,respectively.Cyclic voltammetry with a golden electrode of PC solutions in phosphate buffers at pH 7.30 showed that the standard electrode potential of half reaction for o-BQ and PC is 0.813 V. Standard electrode potential of half reaction for o-BQ and PC with p-benzoquinone (p-BQ)and p-Hydroquinone(p-HQ)as a reference electrode were calculated using the solvation energies and the sum of electronic and thermal free energies of o-BQ and PC,the results is in agreement with experimental one.更多还原