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硫脲类三唑衍生物类化合物在农药创新中占有重要地位,为了揭示其结构与活性之间的关系,为新型杀菌剂的制备和筛选提供理论依据,本研究运用Gaussian 03程序,运用密度泛函理论(DFT)B3LYP方法在6-311G的基组水平上对6种甲酰基硫脲三唑衍生物进行研究,对这6种化合物的几何构型进行了优化,得到其优化几何、原子净电荷以及分子轨道能量参数。根据优化结果分析了6种化合物的结构特点以及结构和活性之间的关系。计算了6种化合物的红外光谱数据,与实验数据吻合良好。分析结果表明:S(9)原子在化合物的杀菌活性中所起的作用最大,S(9)原子上的电荷越多,化合物的活性越高。
Thiourea-based triazole derivative compounds play an important role in the pesticide innovation. In order to reveal the relationship between structure and activity, this study provides a theoretical basis for the preparation and screening of novel bactericides. Using Gaussian 03 program, Functional theory (DFT) B3LYP method was used to study six kinds of formyl thiourea triazole derivatives at 6-311G base level. The geometrical configurations of the six compounds were optimized and their optimized geometries, Charge and molecular orbital energy parameters. According to the results of optimization, the structural characteristics of six compounds and the relationship between structure and activity were analyzed. The infrared spectra of six compounds were calculated and agree well with the experimental data. The results show that the atom of S (9) plays the most important role in the bactericidal activity of the compound, and the more the charge on the S (9) atom, the higher the activity of the compound.