A Theoretical Study on Cucurbit[7]uril and Its Inclusion Complexation

✍ Scribed by Ke-Chun Zhang; Ting-Wei Mu; Lei Liu; Qing-Xiang Guo

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 247 KB
• Volume: 19
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.20010190604

✦ Synopsis

Abstract

PM3 and B3LYP/3–21g* calculations were performed on cucurbit[7]uril and its complex with protonated 2, 6‐bis (4, 5‐dihydro‐1 H‐imidazot‐2‐yl) naphthalene. The results agreed well with the experimental observations. It indicated that in addition to van der Waals interaction and hydrophobic effect, hydrogen bonding is also an important driving force for the molecular recognition of cucurbiturils.