摘要
根据分子中基团的特性和连接性 ,通过探讨炔烃的摩尔体积与其分子结构之间的定量关系 ,发展一种直接根据分子结构计算炔烃摩尔体积的方法 .该方法将基团贡献法和拓扑方法有机地结合在一起 ,具有基团贡献法适用范围广和拓扑方法计算结果可靠的特点 .对 84种炔烃 (C5到C40 )的计算结果表明 ,摩尔体积计算值与实验值的一致性令人满意 ,平均误差 0 .6 0 % .
Based on characteristics and connectivity of the groups in molecules,a method which combined the group contribution method and topological method together was developed,and can be used to calculate the molar volume of alkyne from molecular structure. The calculated results show that the calculated molar volume of alkynes were in good agreement with the experimental data,and the mean relative deviation was 0.60% for 84 alkynes,and had advantages over the group contribution method.
出处
《黔东南民族师专学报》
2001年第6期18-21,共4页
Journal of Southeast Guizhou National Teachers College
关键词
烃炔
摩尔体积
拓扑指数
分子结构
QSPR
结构性能定量关系
alkyne
molar volume
topological index
molecular structure
quantitative structure-property relationship
