A Theoretical Study on the Stereoisomerism in the Complex of Cucurbit[8]uril with 2,6-Bis(4,5-dihydro-1H-imidazol-2-yl)naphthalene  

作　　者：Ting Wei MU Lei LIU Ke Chun ZHANG Qing Xiang GUO 

机构地区：[1]Department of Chemistry,University of Science and Technology of China,Hefei 230026

出　　处：《Chinese Chemical Letters》2001年第9期783-786,共4页中国化学快报(英文版)

摘　　要：Semiempirical PM3 and density function theory B3LYP/3-21g* calculations in vacuum and in water indicated that the 'syn' orientation was preferred in the 1:2 complex of cucurbit[8]uril with protonated 2, 6-bis(4, 5-dihydro-1H-imidazol-2-yl)naphthalene. The pi-pi stacking interaction between the two substrate molecules was proposed as the physical origin of such a behavior.Semiempirical PM3 and density function theory B3LYP/3-21g* calculations in vacuum and in water indicated that the 'syn' orientation was preferred in the 1:2 complex of cucurbit[8]uril with protonated 2, 6-bis(4, 5-dihydro-1H-imidazol-2-yl)naphthalene. The pi-pi stacking interaction between the two substrate molecules was proposed as the physical origin of such a behavior.

关 键 词：CUCURBITURILS inclusion complexation PM3 B3LYP pi-pi stacking 

分 类 号：O625[理学—有机化学]