硫脲类三唑衍生物结构与活性的密度泛函理论研究

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。

Theoretical study of the structure-activity relationship of thiourea derivatives of 1,2,4-thiazol-5-one and-thione

The thiourea derivatives of 1,2,4-triazol-5-one and —thione play important roles in the innovation of pesticides.In order to investigate the structure-activity relationship of these compounds,the theoretical calculations were carried out by the density functional theory(DFT) with the B3LYP method at the 6-311G basis set.The optimized geometric parameters,atomic net charges,orbital energy and IR spectroscopic properties were studied.The relationship between the structures and the activities of these compounds were analyzed.The calculation results showed good agreements with the experimental results.The results indicated that the S(9) atom was found to be an active point in the studied thioureas,and the more the charges on S(9),the more active the compound will be.