The formation of endo-complexes between calixarenes and amines -: a reinvestigation

被引：23

作者：

Puchta, Ralph

Clark, Timothy

Bauer, Walter

机构：

[1] Univ Erlangen Nurnberg, Inst Organ Chem, D-91054 Erlangen, Germany

[2] Univ Erlangen Nurnberg, Comp Chem Cent, D-91052 Erlangen, Germany

来源：

JOURNAL OF MOLECULAR MODELING | 2006年 / 12卷 / 05期

关键词：

DPFGSE-NOE; nuclear Overhauser effect; field gradient; calixarene; amine; endo-complex; exo-complex;

D O I：

10.1007/s00894-005-0079-6

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The formation of an endo-complex between p-allylcalix[4]arene and t-butylamine was described by Gutsche in 1985. However, for a comparable system, it has been shown using NOE methods that the amine does not reside inside the calix. Instead, an exo-calix complex is formed. A reevaluation suggests that the previous conclusion is an artifact due to improper NMR-data processing. DFT (RB3LYP/6-31G(d)) calculations confirm the higher stability of the exo-complex over its endo-counterpart.

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收藏

页码：739 / 747

页数：9

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