Combined Use of 2-D NMR Correlation Experiments, GIAO DFT 13C Chemical Shifts and 1-D NOESY Methods in Regioisomeric and Conformational Structure Determination of Cyclophanes in Solution

被引：7

作者：

Latypov, Shamil ^{[2
]}

Epifanova, Nataly ^{[2
]}

Popova, Elena ^{[2
]}

Vasilevsky, Sergey ^{[3
]}

Solovieva, Svetlana ^{[2
]}

Antipin, Igor ^{[1
,2
]}

Konovalov, Alexander ^{[1
,2
]}

机构：

[1] Kazan Volga Reg Fed Univ, Dept Organ Chem, Kazan 420008, Russia

[2] AE Arbuzov Inst Organ & Phys Chem, Kazan 420088, Russia

[3] Russian Acad Sci, Inst Chem Kinet & Combust, Novosibirsk 630090, Russia

来源：

APPLIED MAGNETIC RESONANCE | 2011年 / 41卷 / 2-4期

基金：

俄罗斯基础研究基金会;

关键词：

COMPLEXATION PROPERTIES; DERIVATIVES;

D O I：

10.1007/s00723-011-0264-y

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The combined application of two-dimensional nuclear magnetic resonance (2-D NMR) correlation experiments and gauge-including atomic orbital (GIAO) C-13 NMR chemical shift calculations allowed reliable and simple determination of regioisomeric structure of heterocyclic substituents on the calix[4] arene lower rim. Moreover, the 1-D double pulsed field gradient nuclear Overhauser effect technique allows quick and efficient measurement of small nuclear Overhauser effects and, in doing so, establishes a 3-D structure of calix[4] arene simply and unequivocally. In general, these methods may find application in the regio- and stereoisomeric structure determination of complicated macrocyclic compounds.

引用

页码：467 / 475

页数：9

共 30 条

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