取代苯氧乙酰硫脲类嘧啶衍生物的结构与活性

Geometry and Activation of N'-(substituted pyrimidin-2-yl)-N-substituted Phenoxyacetyl Thioureas

为揭示标题化合物结构与活性的关系 ,采用量子化学AM 1方法对 10种取代苯氧乙酰硫脲类嘧啶衍生物进行了量子化学计算 ,根据计算结果分析了 10种化合物的生成热、总能量、分子轨道能级差、电子结构等与活性的关系 ,得出了当X、Y、Z相同 ,Rn不同时 ,生成热越小 ,总能量越高 ,分子轨道能级差越小化合物的活性越大 ,负电荷集中的原子上荷负电越多 ,正电荷集中的原子荷正电越少化合物的活性越大。化合物桥键上两个N -C键的键长越长 ,键越易断裂 ,活性越高的结论。

In order to uncover the relationship between the heading chemical com pounds' geometry and their activation, this paper deals with the calculating of quantum chemistry about ten kinds of N'- (sub stituted pyrimidin-2-yl)-N-substituted phenoxyacetyl thioureas. The calculation is conducted with the help of the AM1 method. On the basis of the results, the paper analyses the heat of formation of ten kinds of chemical compounds, the total energies, the molecular track energy level difference, and the relationship between the electronic geometry and acti vation. The results are the following: when X. Y .Z are the same, yet Rn is diff erent, the smaller the heat of formation, the higher the total energy; the small er the molecular track energy level difference, the bigger the activation; the m ore the negative charge centralised on the atom and the less the positive on the atom, the bigger the activation; the longer the tow N-C bonds in the compound, the more easily the bonds break, and still the higher of the activation.