摘要
基于分子间弱相互作用，提出一种拓扑指数——超分子连接性指数，运用该指数对醇类化合物定量结构-保留关系进行了研究。结果显示超分子连接性指数1XP和6XPC与醇类化合物保留值显著相关，相关系数高达0．99。表明超分子连接性指数可成功用于醇类化合物的定量结构-保留关系研究。
Based on weakly intermolecular forces, supramolecular connectivity indices（ SMCI）, a novel molecular connectivity indices, have been introduced. With the method of SMCI, quantitative structure-retention relationship of alcohol compounds has been studied. The result shows that the supramolecular connectivity indices 1XP and 6Xpc are highly correlated with the retention value RI, the correlation coefficient is up to 0. 99. It has been demonstrated that the method is successfully used for quantitative structure-activity relationship of alcohol compounds.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2006年第6期538-540,共3页
Computers and Applied Chemistry
基金
国家自然科学基金(2000001005)
关键词
超分子连接性指数
定量结构-保留关系
醇类化合物
supramolecular connectivity indices, quantitative structure-retentionrelationships, alcohol compounds
