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采用MP3半经验分子轨道算法对17种硫脲及其衍生物缓蚀剂进行了优化计算,由计算得到的多个量化参数与实验数据构建QSAR模型,对模型进行稳健性评价,利用优级相关的模型得到了与实验值极为接近的理论预测值。
Using semi-empirical molecular orbital algorithm of MP3, 17 kinds of thiourea and its derivatives were optimized and calculated. Based on the calculated quantitative parameters and experimental data, the QSAR model was constructed and the robustness of the model was evaluated. The model obtained a theoretical prediction close to the experimental value.