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设计合成了一种新的植物激活剂先导化合物的衍生物N-苯基-N’-(1,3-噻唑-2-基)-1,2,3-苯并噻二唑-7-甲脒,并进行了元素分析、1HNMR,IR和MS测定.采用密度泛函理论在B3LYP/6-311+G*水平上对该化合物进行了分子几何结构全优化和频率计算.计算表明:该分子结构中存在N—H…N分子内氢键,从而使分子更加稳定.计算结果还得到分子的红外与拉曼光谱,以及不同溶剂相下的电子吸收光谱和不同温度下的热力学性质,为该类化合物构效关系的研究奠定了基础.
A new derivative of plant activator, N-phenyl-N ’- (1,3-thiazol-2-yl) -1,2,3-benzothiadiazole-7- The results of elemental analysis, 1HNMR, IR and MS showed that the molecular structure of the compound was fully optimized and its frequency calculated at B3LYP / 6-311 + G * level using density functional theory The structure has N-H ... N intramolecular hydrogen bonds, which makes the molecule more stable. The calculation results also get infrared and Raman spectra of the molecules, as well as the electronic absorption spectra under different solvent phases and the thermodynamic properties at different temperatures, The structure-activity relationship of the compounds laid the foundation for the study.