A molecular dynamic method in conjunction with a statistic test has been utilized to model chiral recognition of a-phenylethylamine on heptakis (2.6-di-O-butyl-3-O-butyryl)-β- cyclodextrin in gas chromatography. The ...A molecular dynamic method in conjunction with a statistic test has been utilized to model chiral recognition of a-phenylethylamine on heptakis (2.6-di-O-butyl-3-O-butyryl)-β- cyclodextrin in gas chromatography. The modelling data correlated with the chromatographic elution order and indicated that the preferred site of α-phenylethylamine is the interior of cavity.展开更多
A mixed stationary phase of modified β-cyclodextrin, 2,6-di-O-butyl-3-O-butyryl-β-cyclodextrin (phase A), and SE-54 (phase B) was used for enantiomeric separation of α-phenylethylami-ne, o,m,p-methyl and o,m,p-meth...A mixed stationary phase of modified β-cyclodextrin, 2,6-di-O-butyl-3-O-butyryl-β-cyclodextrin (phase A), and SE-54 (phase B) was used for enantiomeric separation of α-phenylethylami-ne, o,m,p-methyl and o,m,p-methoxy-substituted analogs. The composition of mixed phase was selected by comparison of each calculated amin(= (γm,i+1)/(γm,i))> the relative retention values of the most adjacent peaks, and γm,last, the relative retention values of the last eluting peak at each preselected ratio. Values of γm,i,α calculated by derived equations were in good agreement with the experimental results obtained with two specified mixed phases. All solutes investigated were almost baseline separated at a predicted composition of phase A and phase B in a single run within 18 minutes.展开更多
文摘A molecular dynamic method in conjunction with a statistic test has been utilized to model chiral recognition of a-phenylethylamine on heptakis (2.6-di-O-butyl-3-O-butyryl)-β- cyclodextrin in gas chromatography. The modelling data correlated with the chromatographic elution order and indicated that the preferred site of α-phenylethylamine is the interior of cavity.
基金Project supported by the National Natural Science Foundation of China.
文摘A mixed stationary phase of modified β-cyclodextrin, 2,6-di-O-butyl-3-O-butyryl-β-cyclodextrin (phase A), and SE-54 (phase B) was used for enantiomeric separation of α-phenylethylami-ne, o,m,p-methyl and o,m,p-methoxy-substituted analogs. The composition of mixed phase was selected by comparison of each calculated amin(= (γm,i+1)/(γm,i))> the relative retention values of the most adjacent peaks, and γm,last, the relative retention values of the last eluting peak at each preselected ratio. Values of γm,i,α calculated by derived equations were in good agreement with the experimental results obtained with two specified mixed phases. All solutes investigated were almost baseline separated at a predicted composition of phase A and phase B in a single run within 18 minutes.
