【摘要】 基于分子结构与性质的相关性,对已知能在液相产生直接化学发光的典型化合物进行了结构分析,提取出与液相直接化学发光特性相关的分子拓扑指数,以向量夹角余弦系数为判别指标构建了判别方程.并用所建立的化学发光判别函数对101种生物活性化合物的化学发光特性进行了理论预测,正确率为95·05%.更多还原

【Abstract】 Based on the quantitative structure-property relationship studies,molecular topology indices were used to describe the structure of some classical active compounds,which could react with common oxidants in a liquid phase to produce chemiluminescence emission,and some inactive compounds.The discriminant function was suggested with cosine coefficient as a descriptor.Finally,the discriminant function was applied to predicting the direct chemiluminescence behavior of 101 compounds with a success of 95.05%.The present work would give new idea to quickly develop suitable direct chemiluminescent analytical method in rather simple way.更多还原