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

Shamil Latypov, Nataly Epifanova, Elena Popova, Sergey Vasilevsky, Svetlana Solovieva, Igor Antipin, Alexander Konovalov

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The combined application of two-dimensional nuclear magnetic resonance (2-D NMR) correlation experiments and gauge-including atomic orbital (GIAO) 13C 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.

Original languageEnglish
Pages (from-to)467-475
Number of pages9
JournalApplied Magnetic Resonance
Volume41
Issue number2-4
DOIs
Publication statusPublished - 1 Dec 2011
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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