摘要
根据分子结构的特点 ,用距离矩阵和染色矩阵表征分子中基团的特性和连接性 ,通过探讨单烯烃和二烯烃的摩尔体积与分子结构间的定量关系 ,发展一种直接根据分子结构计算单烯烃和二烯烃摩尔体积的方法 .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 2 18种单烯烃和二烯烃 (C5到C4 0 )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 5 2 % .
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 monoolefins and diolefins from molecular structure.The calculated results show that the calculated molar volume of a monoolefins and diolefins were in good agreement with the experimental data,and the mean relative deviation was 0.52% for 218 monoolefins and diolefins,and had advantages over the group contribution method.
出处
《商丘师范学院学报》
CAS
2000年第6期76-79,共4页
Journal of Shangqiu Normal University
关键词
单烯烃
二烯烃
摩尔体积
拓扑指数
分子结构
monoolefins
diolefins
molar volume
topological index,molecular structure
quantitative structure property relationship
