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Int. J. Mol. Sci. 2014, 15(5), 8075-8090; doi:10.3390/ijms15058075

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

1
School of Chemical and Biological Engineering, Yancheng Institute of Technology, Yancheng 224051, China
2
College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China
3
Institute of Vegetables and Flowers, Chinese Academy of Agricultural Sciences, Beijing 100014, China
4
Biology Institute of Shandong Academy of Science, Jinan 250014, China
*
Authors to whom correspondence should be addressed.
Received: 31 March 2014 / Revised: 21 April 2014 / Accepted: 22 April 2014 / Published: 8 May 2014
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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. View Full-Text
Keywords: 1,2,4-triazole; pyridine; synthesis; fungicidal activity; thioether; theoretical calculations 1,2,4-triazole; pyridine; synthesis; fungicidal activity; thioether; theoretical calculations
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Sun, G.-X.; Yang, M.-Y.; Shi, Y.-X.; Sun, Z.-H.; Liu, X.-H.; Wu, H.-K.; Li, B.-J.; Zhang, Y.-G. Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety. Int. J. Mol. Sci. 2014, 15, 8075-8090.

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