A theoretical study on cucurbit[7]uril and its inclusion complexation

Ke Chun Zhang; Ting Wei Mu; Lei Liu; Qing Xiang Guo

doi:10.1002/cjoc.20010190604

A theoretical study on cucurbit[7]uril and its inclusion complexation

Ke Chun Zhang, Ting Wei Mu, Lei Liu, Qing Xiang Guo

Chemical Engineering and Materials Science

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

PM3 and B3LYP/3-21g* calculations were performed on cucurbit[7]uril and its complex with protonated 2,6-bis(4,5-dihydro-1H-imidazol-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.

Original language	English (US)
Pages (from-to)	558-561
Number of pages	4
Journal	Chinese Journal of Chemistry
Volume	19
Issue number	6
DOIs	https://doi.org/10.1002/cjoc.20010190604
State	Published - 2001

Keywords

B3LYP
Cucurbiturils
Driving force
Inclusion complexation
PM3

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abstract = "PM3 and B3LYP/3-21g* calculations were performed on cucurbit[7]uril and its complex with protonated 2,6-bis(4,5-dihydro-1H-imidazol-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.",

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AU - Mu, Ting Wei

AU - Liu, Lei

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AB - PM3 and B3LYP/3-21g* calculations were performed on cucurbit[7]uril and its complex with protonated 2,6-bis(4,5-dihydro-1H-imidazol-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.

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A theoretical study on cucurbit[7]uril and its inclusion complexation

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