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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 reveal the relationship between the structure and activity of the title compounds, quantum chemical calculations of 10 substituted phenoxyacetyl thiourea pyrimidine derivatives were carried out using quantum chemistry AM 1 method. According to the calculation results, the heat of formation, total energy, The results show that when X, Y, Z are the same and Rn is different, the smaller the heat of formation, the higher the total energy and the smaller the energy difference of the molecular orbital. The greater the activity of the compound is, Negative charge on the atomic concentration of the more negative charge, positive charge concentration of the atom charge less positive compounds, the greater the activity. The longer the bond lengths of the two N -C bonds on the bridge, the easier the bond cleaves and the higher the activity.