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%.
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 func-tion 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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2007年第6期1043-1048,共6页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20405009)
教育部新世纪优秀人才计划项目资助
关键词
液相直接化学发光
分子拓扑指数
夹角余弦系数
分子结构与性质相关性
Direct chemiluminescence in liquid phase
Molecular topology indice
Cosine coefficient
Quan-titative structure-property relationship
