尿嘧啶与肾上腺素相互作用的伏安特性及理论研究  

Cyclic Voltammetry Characteristic and Theoretical Study on the Interaction between Uracil and Adrenaline

作　　者：裴玲[1] 薛梅[1] 郁章玉[1] 

机构地区：[1]曲阜师范大学化学科学学院,山东曲阜273165

出　　处：《菏泽学院学报》2006年第5期68-72,139,共6页Journal of Heze University

基　　金：山东省自然科学基金资助项目(Y2000B03);山东省教育厅科技计划重点项目(J04B11)

摘　　要：采用循环伏安法研究了尿嘧啶在pH=7.4的KRPB缓冲溶液中对肾上腺素电子转移性质的影响.实验结果表明,尿嘧啶对肾上腺素有一定的稳定作用,能在一定程度上抑制肾上腺素的氧化,使其氧化峰电位正移,峰电流减小,氧化反应能力降低.同时用密度泛函理论(DFT)的B3LYP方法,在6-31+G(d)基组水平上,对尿嘧啶与肾上腺素所能形成的5种1∶1复合物的结构进行了优化计算,并对各物种的能量进行零点振动能(ZPVE)和基组叠加误差(BSSE)校正.计算结果表明,尿嘧啶与肾上腺素存在氢键作用,从理论上解释了有关的实验现象.The cyclic vohammetry was used to investigate the interaction between uracil and adrenaline in the KRPB buffer solution of pH 7.4. The result indicated that uracil had certain stabilization to adrenaline and could decrease the ability of oxidation of adrenaline, i.e. the anodic peak potential shifted positively and the anodic peak current decreased. Simuhaneously the geometries of adrenaline and five stable 1 ： 1 complexes formed between adrenaline and uracil were optimized by density functional theory （B3LYP method） at the 6 - 31 ＋ G（d） level . The five complexes＇ s energies were corrected by the zero point vibrational energy （ZPVE） and basis set superposition error （BSSE）. The results showed that hydrogen bonds were formed between uracil and adrenaline, which could be used to explain some experimental phe- nomenon in theory.

关 键 词：尿嘧啶 肾上腺素 循环伏安 密度泛函理论 氢键 

分 类 号：O641.3[理学—物理化学]