2-(3',5'-二硝基苯)-4-硝基-1,2,3-三唑-1-氧化物的合成与量子化学研究

Synthesis and Quantum Chemistry Study of 2-( 3',5'-Dinitro-phenyl)-4-nitro-1,2,3-triazole-1-oxide

以乙二醛、苯肼和盐酸羟胺为起始原料,经缩合和肟化反应制得肟基苯腙(1)。在硫酸铜-吡啶-水体系中,1经缩合环化得2-苯基-1,2,3-三唑-1-氧化物(2);2被混酸硝化合成了新化合物2-(3',5'-二硝基苯)-4-硝基-1,2,3-三唑-1-氧化物(3),纯度99%,总收率45%,其结构经1H NMR,IR,MS和元素分析表征。在B3LYP/aug-cc-pVDZ基组水平上对3的结构进行了优化,获得稳定的几何构型。

A novel compound,2-（3＇,5＇-dinitro-phenyl）-4-nitro-1,2,3-triazole-1-oxide（3）,in overall yield of 45％ with purity of 99％ was synthesized by condensation,oxime,cyclization and nitration from glyoxal,phenylhydrazine and hydrochloride hydroxylamine.The structure was characterized by 1H NMR,IR,MS and elemental analysis.The structur of 3 was also estimated by a B3LYPand M06-2x method on aug-cc-pVDZ basis set and the stable geometric configuration and bond order were obtained.