COMPUTATIONAL CHEMICAL-ANALYSIS OF CHIRAL RECOGNITION IN LIQUID-CHROMATOGRAPHY, SELECTIVITY OF N-(R)-1-(ALPHA-NAPHTHYL)ETHYLAMINO CARBONYL-(R OR S)-VALINE AND N-(S)-1-(ALPHA-NAPHTHYL)ETHYLAMINO CARBONYL-(R OR S)-VALINE BONDED AMINOPROPYL SILICA-GELS

The chiral recognition of N-(R)-1-(alpha-naphthyl)ethylamino carbonyl- (R or S)-valine and N-(S)-1-(alpha-naphthyl)ethylamino carbonyl-(R or S)-valine bonded aminopropyl silica gels in liquid chromatography was examined using computational chemical analysis. The chiral recognition centers of the model chiral molecules were analyzed using the Extende d Huckel CAChe(TM) program, and then the structures of hydrogen bond c omplexes with analytes were optimized by molecular mechanics calculati ons. The differences in final energy values indicated the elution orde r and enantiomer separation. The optimized density of chiral phases in dicated that larger sized analytes may not slip into chiral recognitio n brush and form a one-to-one complex with the chiral recognition mole cule used for analysis.