L-肾上腺素和肾上腺素醌半反应标准电极电位的密度泛函理论研究
Density-functional theory studies on standard electrode potentials of half reaction for L-adrenaline and adrenalinequinone.
作者信息
Song Yuanzhi, Zhou JianFeng, Song Yang, Wei Yongge, Wang Hong
机构信息
Chemistry Department, Huaiyin Teachers College, Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, Huai An 223300, People's Republic of China.
出版信息
Bioorg Med Chem Lett. 2005 Nov 1;15(21):4671-80. doi: 10.1016/j.bmcl.2005.07.084.
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.
对L-肾上腺素和肾上腺素醌进行了密度泛函理论（DFT，采用B3LY/6-31G(d) 和B3PW91/6-31G(d)方法）计算。L-肾上腺素的计算红外光谱用于确定实验红外光谱中观察到的红外频率。在pH值为1的磷酸盐缓冲液中，用铂电极对L-肾上腺素溶液进行循环伏安法测定，结果表明L-肾上腺素和肾上腺素醌半反应的标准电极电位为0.803 V。L-肾上腺素和肾上腺素醌半反应的标准电极电位是利用溶剂化能以及L-肾上腺素和肾上腺素醌的电子能与热自由能之和计算得出的。
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