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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >ESR and electrochemical studies of 2-acylpyridines and 6,6 '-diacyl-2,2 '-bipyridines
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ESR and electrochemical studies of 2-acylpyridines and 6,6 '-diacyl-2,2 '-bipyridines

机译:2-酰基吡啶和6,6'-二酰基-2,2'-联吡啶的ESR和电化学研究

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摘要

The ESR spectra of radicals obtained by electrolytic reduction of 2-acylpyridines and 6,6'-diacyl-2,2'-bipyridines were measured in dimethylsulfoxide (DMSO) and analyzed by quantum chemical calculations. The electrochemistry of these compounds was characterized using cyclic voltammetry, in DMSO solvent. The results showed a two step reduction mechanism, first wave was assigned to the generation of the correspondent free radical species, and the second wave was assigned to the dianion derivatives. AM1 and DFT calculations were performed to obtain the optimized geometries, theoretical hyperfine constants, and spin distributions, respectively. The theoretical results are in complete agreement with the experimental ones. (c) 2004 Elsevier B.V. All rights reserved.
机译:在二甲基亚砜(DMSO)中测量通过2-酰基吡啶和6,6'-二酰基-2,2'-联吡啶的电解还原获得的自由基的ESR光谱,并通过量子化学计算进行分析。这些化合物的电化学在DMSO溶剂中使用循环伏安法进行了表征。结果显示出两步还原机理,第一波分配给相应的自由基种类,第二波分配给二价阴离子衍生物。进行AM1和DFT计算分别获得优化的几何形状,理论超精细常数和自旋分布。理论结果与实验结果完全吻合。 (c)2004 Elsevier B.V.保留所有权利。

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