摘要
在分子拓扑理论的基础上,定义了原子的价点价δYi,由δYi构建了一个能表征含多重键、杂原子化合物的结构信息价连接性拓扑指数mZY(m=0,1,…,n).发现1ZY与烃及其衍生物的气相色谱保留指数IR有良好的相关性.与其他的指数相比较,新指数的相关性优秀,且新方法还具有计算简单,物理意义明确等优点.对新模型采用Jackknife法予以检验,具有总体稳健性.
Based on the molecular topological theory, a novel molecular structure information connectivity indices ^(m)Z^(Y) that can show the multiply bonds,heteroatom-containing compounds was proposed. Quantitative structure-retention relationships of hydrocarbons and their derivates was studied. The quantity equations were derived and their correlative coefficient is the best grade. The obtained QSRR model was successful in fitting gas chromatographic retention index I _R of hydrocarbons and their derivates. The prediction results of new QSAR model were in agreement with the experimental results. It has been demonstrated that the method possesses the advantage of easy computation and clear physical significance. These models can better elucidate the change rule of Kováts index for these compounds. Furthermore, a modified Jackknifed's test was performed to validate the model robustness.
出处
《化学研究》
CAS
2004年第1期53-56,共4页
Chemical Research
基金
湖北省教育厅自然科学基金重点项目(2002A1062)
