单硫醚气相色谱保留指数的分子拓扑研究  

A Molecular Topological Research on the Retention Index of Sulfides in Gas Chromatography

作　　者：陈艳[1] 

机构地区：[1]徐州教育学院化学系,徐州221006

出　　处：《武汉理工大学学报》2007年第3期82-85,共4页Journal of Wuhan University of Technology

基　　金：徐州市科技情报研究计划项目(20058217);2006徐州教育学院院长基金项目(2006HX03)

摘　　要：分子中原子i的特征值定义为:ti=1/2×n2i/mi×pi×(χi/χCsp3)1.5×(∑eij+hiēi),由ti建构了分子连接性指数mL,其中的零阶指数、一阶指数修正为:0L=∑(ti)0.5+β0.5;1L=∑(ti×tj)0.5+β。研究了0L、1L与64个饱和硫醚和29个不饱和硫醚在4种不同极性固定相上气相色谱保留指数的相关性,给出了相关方程,相关性良好,相关系数均大于0.98。并以饱和单硫醚为例,建构了64个硫醚在4种不同极性固定相上256个气相色谱保留指数的统一模型:RI=110.416 9-2.542 30L+7.006 11L+3.173 0CP,R=0.989 2,用该模型对硫醚保留指数的计算结果表明,计算值和实验值接近,平均相对误差为1.66%。A characteristic value （ti ） of atom i was defined as ti = 1/2×n^2i/mi×pi×（χi/χCsp^3）^1.5×（∑eij＋hie^i）,and the molecular connectivity index m^L was built based on it. The zeroth-order, first-order among m^L were modified as： 0 ^L = ∑ （ ti ）^ 0.5 ＋ β^0. 5 ; 1^L = ∑ （ ti× tj ）^0. 5 ＋ β. With 0^ L, 1^L quantitative relationships between structure and kovots retention index of sulfides （64 saturated sulfides and 29 unsaturated sulfides） on four stationary phases of different polarities were studied. The quantity equations were derived and their correlation coefficients R 〉0.98 , and the overall model of 256 kovoits retention indexs for 64 saturated sulfides on four stationary phases of different polarities were constructed： RI = 110. 416 9 - 2. 542 3 0^L ＋ 7. 006 1 1L ＋ 3. 173 OCP, R = 0. 989 2, The calculated results with this model showed that the kovots retention indexes were in good agreement with the experimental data and the mean relative deviation was 1.66%.

关 键 词：单硫醚 气相色谱 保留指数 定量结构-保留相关性 

分 类 号：O658[理学—分析化学]