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

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

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

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

Chemical Engineering and Materials Science

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

7 Scopus citations

Abstract

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 π-π stacking interaction between the two substrate molecules was proposed as the physical origin of such a behavior.

Original language	English (US)
Pages (from-to)	783-786
Number of pages	4
Journal	Chinese Chemical Letters
Volume	12
Issue number	9
State	Published - Sep 1 2001

Keywords

B3LYP
Cucurbiturils
Inclusion complexation
PM3
π-π stacking

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T1 - 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

AU - Mu, Ting Wei

AU - Liu, Lei

AU - Zhang, Ke Chun

AU - Guo, Qing Xiang

PY - 2001/9/1

Y1 - 2001/9/1

N2 - 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 π-π stacking interaction between the two substrate molecules was proposed as the physical origin of such a behavior.

AB - 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 π-π stacking interaction between the two substrate molecules was proposed as the physical origin of such a behavior.

KW - B3LYP

KW - Cucurbiturils

KW - Inclusion complexation

KW - PM3

KW - π-π stacking

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JO - Chinese Chemical Letters

JF - Chinese Chemical Letters

IS - 9

ER -

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

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