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

【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 P2_1/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.

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