Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety

文献类型： 外文期刊

第一作者： Sun, Guo-Xiang

作者： Sun, Guo-Xiang;Wu, Hong-Ke;Yang, Ming-Yan;Sun, Zhao-Hui;Liu, Xing-Hai;Shi, Yan-Xia;Li, Bao-Ju;Zhang, Yong-Gang

作者机构：

关键词： 1,2,4-triazole; pyridine; synthesis; fungicidal activity; thioether; theoretical calculations

期刊名称：INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES （ 影响因子：5.923； 五年影响因子：6.132 ）

ISSN： 1422-0067

年卷期： 2014 年 15 卷 5 期

页码：

收录情况： SCI

摘要： In order to investigate the biological activity of novel 1,2,4-triazole compounds, seventeen novel 1,2,4-triazole derivatives containing pyridine moiety were synthesized under microwave assistant condition by multi-step reactions. The structures were characterized by H-1 NMR, MS and elemental analyses. The target compounds were evaluated for their fungicidal activities against Stemphylium lycopersici (Enjoji) Yamamoto, Fusarium oxysporum. sp. cucumebrium, and Botrytis cinerea in vivo, and the results indicated that some of the title compounds displayed excellent fungicidal activities. Theoretical calculation of the title compound was carried out with B3LYP/6-31G (d, p). The full geometry optimization was carried out using 6-31G (d,p) basis set, and the frontier orbital energy, atomic net charges were discussed, and the structure-activity relationship was also studied.

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