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硫脲类化合物是一类具有广泛抗菌和杀菌活性的物质。为了揭示此类化合物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,本文运用Gaussian03程序,在6-311G基组水平上用DFT-B3LYP方法对6种甲酰基硫脲嘧啶衍生物进行研究,对6种化合物的几何构型进行了优化,得到了键长、键角、二面角、原子净电荷等优化几何参数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性质。并且将红外光谱的计算数据和实验数据做了比较。对化合物进行结构分析和红外光谱分析的结果表明:(1)嘧啶环与c(1)-N(7)键形成的共轭基团以及N(9)上的负电荷越多,化合物的活性越高;(2)计算结果与实验结果相吻合,很好地反映了甲酰基硫脲类嘧啶衍生物化合物结构-活性关系。证明DFT-B3LYP/6-311G是一种很好的研究此类化合物结构-活性关系的量子化学方法;(3)本研究为新型酰基硫脲类杀菌剂的开发研究提供了理论依据和研究方法。
Thiourea compounds are a class of substances with broad antibacterial and bactericidal activity. In order to reveal the relationship between the structure and activity of these compounds, we provide a theoretical basis for the preparation and screening of novel bactericides. In this paper, we use the Gaussian03 program to determine 6 kinds of formylthiourea Pyrimidine derivatives were studied. The geometrical configurations of the six compounds were optimized. The optimized geometrical parameters such as bond length, bond angle, dihedral angle, net atomic charge and molecular orbital energy parameters were obtained. 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. The calculated data and experimental data of infrared spectrum are compared. The results of structural analysis and infrared spectrum analysis of the compounds showed that: (1) the more negative charges on the conjugate groups formed by the pyrimidine ring and the c (1) -N (7) bond and the N (9) (2) The calculation results are in good agreement with the experimental results, which well reflect the structure-activity relationship of the formyl thiourea pyrimidine derivatives. It is proved that DFT-B3LYP / 6-311G is a good quantum chemical method to study the structure-activity relationship of these compounds. (3) This study provides a theoretical basis and research method for the development of novel acyl thiourea fungicides .