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

沈钟华石延霞杨明艳孙召慧翁建全谭成侠刘幸海李宝聚赵卫光

College of Chemical Engineering,Zhejiang University of TechnologyInstitute of Vegetables and Flowers,Chinese Academy of Agricultural SciencesCollaborative Innovation Center of Chemical Science and Engineering,State Key Laboratory of Elemento-organic Chemistry,Nankai University

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 ~1H NMR,MS,elemental analysis and X-ray diffraction.The compound crystallizes in the monoclinic space group P2₁/c with a = 7.091（2）,b = 10.750（3）,c = 21.380（6） ?,β = 96.299（6）°,V = 1619.7（8） ?~3,Z = 4 and R = 0.0351.Theoretical calculation of the title compound was carried out with the B3LYP/6-31 G 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.

基金资助：

funded by National Natural Science Foundation of China（No.21002090）； Zhejiang Provincial Natural Science Foundation of China（No.LY16C140007）； the National Key Technologies R＆D Program（2011BAE06B03-01）；