[1]堵锡华.预测硫醚Kováts保留指数的分子结构指数模型[J].深圳大学学报理工版,2005,22(1):70-75.
 DU Xi-hu.Molecular structure index method for predicting Kováts retention index of sulfides[J].Journal of Shenzhen University Science and Engineering,2005,22(1):70-75.
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预测硫醚Kováts保留指数的分子结构指数模型()
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《深圳大学学报理工版》[ISSN:1000-2618/CN:44-1401/N]

卷:
第22卷
期数:
2005年1期
页码:
70-75
栏目:
化学与化工
出版日期:
2005-01-30

文章信息/Info

Title:
Molecular structure index method for predicting Kováts retention index of sulfides
文章编号:
1000-2618(2005)01-0070-06
作者:
堵锡华
徐州教育学院统计化学研究室,徐州221006
Author(s):
DU Xi-hu
Research Laboratory of Statistical Chenistry Xuzhou Education CollegeXuzhou 221006 P.R.China
关键词:
定量结构-保留相关性 Kováts保留指数分子结构指数硫醚
Keywords:
quantitative structure-retention relationships Kováts retention index molecular structure index sulfide
分类号:
O 6-051
文献标志码:
A
摘要:
根据分子中原子的特性和连接性,定义原子特征值Yi.由Yi建构分子结构指数mP,研究硫醚在不同极性固定相上的气相色谱保留指数与结构的相关性,建立相应的定量模型,并预测硫醚在4种极性固定相的Kováts保留指数.各样本总体所建模型的相关系数均在0.97以上,这些模型较好的解释了硫醚化合物Kováts保留指数的递变规律.对醚保留指数的计算结果表明,计算值与实验值较吻合,平均误差为1.80%。
Abstract:
Based on the atomic characteristics and connectivity in molecules, atomic characteristic value Yi is defined. The mloecular structure index are set up with Yi. Studies on quantitative structute-retention relationships for sulfides on stationary phases of different polarities were given. The quantitative model between the Kováts retention index of sulfides on four sation-ary phases of different polarities and their quantum-chemical parameters was built. Four models, each of which is consrtucted by using all sample sets, with high correlation coefficient r >0.97 , are developed for four coumns (Apiezon M, OV-17, Triton X-305, PEG-1000). These models can elucidate the change rule of Kováts retention indices for the sulfides. The calculated results showed that the Kováts retention index of sulfides were in good agreement with the experimental data,with mean relative deviation lower than 1.80%.
更新日期/Last Update: 2015-10-16