Structure, Electronic Properties and NMR-Shielding of Cucurbit[n]urils

被引：0

作者：

H.-J. Buschmann

A. Wego

A. Zielesny

E. Schollmeyer

机构：

[1] Deutsches Textilforschungszentrum Nord-West e.V.,Department of Applied Natural Sciences

[2] University of Applied Sciences Gelsenkirchen,undefined

来源：

Journal of inclusion phenomena and macrocyclic chemistry | 2006年 / 54卷

关键词：

B3LYP; cucurbituril; cucurbit[5]uril; cucurbit[6]uril; cucurbit[7]uril; cucurbit[8]uril; decamethylcucurbit [5]uril; DFT; GIAO; NMR;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Geometries, electronic properties and NMR-shielding of cucurbit[5]uril, decamethylcucurbit[5]uril, cucurbit[6]uril, cucurbit[7]uril, and cucurbit[8]uril are investigated with DFT calculations. All molecules are highly symmetrical with a distinct geometric flexibility. In addition with a characteristic partial charge distribution these findings account for their chemical complex building ability.

引用

页码：85 / 88

页数：3

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