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Kov偄ts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Kov偄ts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%.
Based on the atomic characteristics and connectivity in molecules,atomic characteristic value Y_i is defined.The mloecular structure index are set up with Y_i.Studies on quantiative 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 sationary 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%.
出处
《深圳大学学报（理工版）》
EI
CAS
北大核心
2005年第1期70-75,共6页
Journal of Shenzhen University(Science and Engineering)
基金
江苏省高校自然科学基金资助项目(02KJB150008)
