新一套分子结构描述符的建立及其应用  

A Newly Developed Molecular Structure Descriptor Set and Its Application

作　　者：姚树文 陶建中 孙用明 

机构地区：[1]河南职技师院化工系,河南新乡453003

出　　处：《河南职业技术师范学院学报》2000年第4期66-70,共5页Journal of Henan Vocation-Technical Teachers College

摘　　要：从化合物结构出发 ,提出了一套不依赖于分子的实验性质和其它计算性质的分子结构描述符。对环烃化合物以不同原子间距离为基础 ,辅助有描述共轭效应的 π电子个数组成描述符集 ,用人工神经网络的优势关联分子结构与分子性质的关系 ,计算了收集到的和环烃化合物的摩尔生成焓 ,采用“留一法”预报结果满意 ,相关系数 r=0 .950A set of molecular structure descriptors was developed based on molecular structure solely. For cyclohydrocarbons, the molecular descriptor set includes two parts, one of which is distance spectrum of all the atoms except hydrogen, and the other is the number of π electrons concerning the conjugate effect. Artificial neural network is employed to relate the molecular structure descriptors to molecular properties. Using“leave-one-out” techni1que,the prediction of the heat of formation of all the collected cyclohydrocans is satisfied with predictive coefficient of 0.9509.

关 键 词：分子结构描述符 环烃 生成焓 计算 

分 类 号：O561.1[理学—原子与分子物理]