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采用量子化学密度泛函理论在B3LYP/6-311++G**水平上对依达拉奉及其五类衍生物的电子结构特征进行了理论研究。结果显示,吸电子基使N(1)-C(1′)键键长缩短,供电子基使N(1)-C(1′)键键长增加。电子密度拓扑分析结果显示,meta-OH、meta-NH_2、meta-CH_3的羰基与取代基间存在较强的分子内O…H氢键,键长分别为(0,1722、0.1962、0.2445)nm,键鞍点电荷密度分别为(0.0432、0.0254、0.0112)a.u.,分子内氢键的形成有利于分子的稳定。表观静电势分析显示,ortho-OH、meta-NO_2、para-NO_2的表观正、负电势的程度分别是邻位、间位、对位取代衍生物中最强的,更易于与受体结合。
The electronic structure of edaravone and its five derivatives was studied theoretically at B3LYP / 6-311 ++ G ** level by using quantum chemical density functional theory. The results showed that the electron withdrawing group shortened the bond length of N (1) -C (1 ’) bond and increased the bond length of N (1) -C (1’) bond for the electron donor group. The results of the topological analysis of electron density show that there are strong intramolecular O ... H hydrogen bonds between the carbonyl groups and the substituents of meta-OH, meta-NH_2 and meta-CH_3, and the bond lengths are (0,1722,0.1962,0.2445) nm , The key saddle point charge density was (0.0432,0.0254,0.0112) au, the formation of intramolecular hydrogen bonds is conducive to the stability of the molecule. Apparent electrostatic potential analysis showed that the apparent positive and negative potentials of ortho-OH, meta-NO_2 and para-NO_2 were the strongest and more likely sites of ortho, meta and para-substituted derivatives, respectively, Combined.