Volume 19, Issue 6 pp. 558-561

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

Ke-Chun Zhang,

Ke-Chun Zhang

Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China

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Ting-Wei Mu,

Ting-Wei Mu

Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China

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Lei Liu,

Lei Liu

Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China

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Qing-Xiang Guo,

Qing-Xiang Guo

[email protected]

Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China

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Ke-Chun Zhang,

Ke-Chun Zhang

Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China

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Ting-Wei Mu,

Ting-Wei Mu

Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China

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Lei Liu,

Lei Liu

Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China

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Qing-Xiang Guo,

Qing-Xiang Guo

[email protected]

Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China

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First published: 26 August 2010

https://doi.org/10.1002/cjoc.20010190604

Citations: 7

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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-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.

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Volume19, Issue6

June 2001

Pages 558-561

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

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

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