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.
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页码：85 / 88
页数：3
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