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

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

Publisher: MDPI

E-ISSN: 1422-0067|15|5|8075-8090

ISSN: 1422-0067

Source: International Journal of Molecular Sciences, Vol.15, Iss.5, 2014-05, pp. : 8075-8090

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Abstract

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 1H 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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