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中文摘要：
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.
英文摘要：
A novel potential plant elicitor N-phenyl-N＇-（1,3-thiazol-2-yl）-1,2,3-benzodthiadiazole- 7-carboxamidine was designed, synthesized, and structurally characterized by 1H NMR, IR, MS and elemental analysis. The structure optimization and frequency calculation were carried out at B3LYP/6-311＋G＊ level by the density functional theory. The computed results showed that the intra-molecular hydrogen bond N—H…N could stabilize this molecule. IR and Raman spectra, electron absorption spectra under different solvent and thermodynamic properties were also calculated. These results provided the basis for the study of their structure-activity relationship.
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