烃类化合物燃烧热的QSPR研究  

Quantitative structure-property relationship research on the heat of combustion of hydrocarbon compounds

作　　者：张朋[1] 刘焯戎 杨玉良[1] 殷海青[1] 祁正兴[1] 

机构地区：[1]青海民族大学化学化工学院,青海西宁810007

出　　处：《贵州师范大学学报（自然科学版）》2016年第1期61-64,共4页Journal of Guizhou Normal University：Natural Sciences

基　　金：国家自然科学基金资助项目(21361021)

摘　　要：通过Chem Office 8.0计算了32种烃类化合物的10个量子化学参数,并采用SPSS13.0统计学软件建立了烃类化合物燃烧热的最佳预测方程。结果表明:烃类化合物的燃烧热与分子碳氢含量及不饱和度密切相关,该方程对烃类化合物的燃烧热有很好的预测效果。This paper calculated ten structure parameters of 32 hydrocarbon compounds by using Chem Office 8. 0. And by using SPSS 13. 0 statistical software,it established the best equation to predict the heat of combustion of hydrocarbon compounds. The results showed that the heat of combustion of hydrocarbon compounds was closely related to the hydrocarbon content of the molecule and the degree of unsaturation. This equation had a very good effect in predicting the heat of combustion of hydrocarbon compounds.

关 键 词：量子化学 回归方程 烃类化合物 燃烧热 

分 类 号：O626[理学—有机化学]