Synthesis, Crystal Structure, DFT Studies and Biological Activity of a Novel Schiff Base Containing Triazolo [4,3-a]pyridine Moiety

文献类型： 外文期刊

第一作者： Shen Zhong-Hua

作者： Shen Zhong-Hua;Yang Ming-Yan;Sun Zhao-Hui;Weng Jian-Quan;Tan Cheng-Xia;Liu Xing-Hai;Shi Yan-Xia;Li Bao-Ju;Zhao Wei-Guang

作者机构：

关键词： 1,2,4-triazolo[4,3-a]pyridine;hydrazine;synthesis;crystal structure;theoretical calculation;antifungal activity

期刊名称：CHINESE JOURNAL OF STRUCTURAL CHEMISTRY （ 影响因子：0.893； 五年影响因子：0.603 ）

ISSN： 0254-5861

年卷期： 2016 年 35 卷 3 期

页码：

收录情况： SCI

摘要： The novel Schiff base (E)-8-chloro-N'-(4-(dimethylamino)benzylidene)-{1,2,4]triazolo[4,3-a]pyridine-3-carbohydrazide was synthesized and characterized by H-1 NMR, MS, elemental analysis and X-ray diffiaction. The compound crystallizes in the monoclinic space group P2(1)/c with a = 7.091(2), b = 10.750(3), c = 21.380(6) angstrom, beta = 96.299(6)degrees, V = 1619.7(8) angstrom(3), Z = 4 and R = 0.0351. Theoretical calculation of the title compound was carried out with the B3LYP/6-31G basis set. The frontier orbital energy and atomic net charges were discussed. It is found that the experimental data show good agreement with the calculated values. And the compound exhibits good antifungal activity against Stemphylium lycopersici (Enjoji) Yamamoto.

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