应用基团键贡献法计算炔烃的密度  

Calculating the Density of Alkyne Using the Group Bond Contribution Method

作　　者：王捷[1] 

机构地区：[1]许昌职业技术学院,河南许昌461000

出　　处：《河南师范大学学报（自然科学版）》2005年第4期98-101,共4页Journal of Henan Normal University(Natural Science Edition)

基　　金：河南省教育厅自然科学研究计划项目(2004601086)

摘　　要：根据分子中基团的特性和连接性,将基团贡献法和拓扑方法结合在一起,发展了一种计算炔烃密度的新方法———基团键贡献法,该方法具有基团贡献法适用范围广和拓扑方法计算结果准确可靠的特点.对85种炔烃密度的计算结果表明,计算值与实验值的一致性令人满意.Based on characteristics and connectivity of the groups in molecules, the group contribution method and topological method was combined together, a new method was developed which can be used to calculate the density of alkyne from molecular structure. The calculated results showed that the calculated density of alkyne were in good agreement with the experimental data, and the mean relative deviation was 0.56% for 85 alkynes, and had advantages over the group contribution method.

关 键 词：结构性能关系 分子结构 基团键 基团键贡献法 密度 炔烃 

分 类 号：O621.2[理学—有机化学]