分子连接性指数~mX^z与不饱和链烃沸点的定量关系研究  

Study on Quantitative Structure-Property Relationship between Molecular Connectivity Index (~mX^z) and Boiling Points of Aliphatic Unsaturated Hydrocarbons

作　　者：张玉林[1] 高锦明[1] 郭满才[1] 

机构地区：[1]西北农林科技大学生命科学学院,杨陵712100

出　　处：《有机化学》2003年第9期1039-1048,共10页Chinese Journal of Organic Chemistry

摘　　要：提出了一个计算分子中成键原子点价δzi 的新方法 ,以δzi 为基础建构的新的分子连接性指数为mXz=∑ (δzi·δzj·δzk…… ) -0 .5,其中0 Xz,1Xz 的定义为 :0 Xz=∑ (δzi) -0 .5,1Xz=∑ (δzi·δzj) -0 .5,并研究了0 Xz,1Xz 与不饱和链烃沸点的相关性 .结果表明 ,该拓扑指数具有良好的结构 -性质相关性 .以0 Xz,1Xz和碳原子数N为结构参数分别与 80个单烯烃、39个单炔烃、16 9个不饱和链烃 (包括烯烃、炔烃及烯炔 )的沸点进行关联所得到的三元回归方程为 :单烯烃 ,log(779 13-bp) =2 82 2 433-0 0 133346 0 Xz-0 0 6 383791Xz+ 0 0 1112 2 9N (R =0 99895 ,F =2 0 2 783 6 5 ,s =3 36 ) ;单炔烃 ,log(797 4 7-bp) =2 80 9912 -0 0 10 83740 Xz-0 0 86 45 40 1Xz+ 0 0 2 330 2 8N (R =0 99935 ,F =986 5 7 36 ,s =3 6 5 ) ;不饱和链烃 ,log(741 2 6 -bp) =2 7795 2 6 + 0 0 1943880 Xz-0 0 5 1915 81Xz-0 0 2 110 47N (R =0 9946 7,F =82 387 2 6 ,s =7 74) .应用这些经验公式可以预测不饱和链烃的沸点 .In this paper, a new method of calculating delta (δ z i) of bonding atoms in molecules is proposed. Based on the δ z i a novel molecular connectivity index mX z is set up as mX z=∑(δ z i*δ z j*δ z k......) -0.5, in which 0X z and 1X z are defined as 0X z=∑(δ z i) -0.5 and 1X z=∑(δ z i·δ z j) -0.5. Correlation between the 0X z, 1X z and the boiling points for aliphatic unsaturated hydrocarbons is studied. The results show that the topological index has good structure-property correlativity. Relationships between the three molecular structure parameters of 0X z, 1X z and N (N refers to the number of carbon atoms in molecules), and the boiling points for 80 alkenes, 39 alkynes and 169 aliphatic unsaturated hydrocarbons were examined, respectively, and the following three variable regression equations were obtained: for alkenes, log(779.13-bp)=2.822433-0.0133346 0X z-0.0638379 1X z+0.0111229N (R=0.99895, F=202783.65, s=3.36); for alkynes, log(797.47-bp)=2.809912-0.0108374 0X z-0.0864540 1X z+ 0.0233028N (R=0.99935, F=98657.36, s=3.65); and for aliphatic unsaturated hydrocarbons, log(741.26-bp)=2.779526+0.0194388 0X z-0.0519158 1X z-0.0211047N (R=0.99467, F=82387.26, s=7.74). These experimental formulae can be used to predict the boiling points of the hydrocarbons.

关 键 词：分子连接性指数 不饱和链烃 沸点 定量关系 相关性 分子结构 有机化合物 

分 类 号：O621.1[理学—有机化学]