多环芳烃保留指数的分子拓扑学研究.PDF

2005 68 w044 ( 221006) m H T. RI 94 RI RI r =0.9921 2.07% - The Molecular Topological Research on the Retention Index of Multiring Aromatic Hydrocarbons Du Xihua (Department of Chemical, Xuzhou Education College, Xuzhou 221006) Abstract Based on the principle of nuclear magnetic resonance spectrum and connectivity of the groups in moleculesa novel hydrogen line index mH and group parameter T were derived in this paper. Relationship between gas chromatography retention index and hydrogen line index and group parameter was investigated based on molecular topology. By step-wise regression analysis a prediction model was developed on the basis of the observed RI values of 94 multiring aromatic hydrocarbonsand the property is well modeled (r =0.9921). The results obtained showed that the calculated gas chromatography retention index of multiring aromatic hydrocarbons were in good agreement with the experimental datawith an average relative error of 2.07%. It is concluded that this index bears excellent structure selectivity and relativity when the results from index were compared with that of other ones. Furtherthis index is easy to be calculated. Key words Hydrogen line index, Group Parameter, Gas chromatography, Quantitative structure-retention relationships, Retention index, Multiring aromatic hydrocarbons (GC) [1] 41 E-mail: duxihua0715gy@ (02KJB150008) (200377) 2004-07-29 2004