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

5 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

Fingerprint

Overhauser effect
chemical equilibrium
orbitals
nuclear magnetic resonance
rims
gradients

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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

In: Applied Magnetic Resonance, Vol. 41, No. 2-4, 01.12.2011, p. 467-475.

Research output: Contribution to journalArticle

Latypov, Shamil ; Epifanova, Nataly ; Popova, Elena ; Vasilevsky, Sergey ; Solovieva, Svetlana ; Antipin, Igor ; Konovalov, Alexander. / 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. In: Applied Magnetic Resonance. 2011 ; Vol. 41, No. 2-4. pp. 467-475.
@article{2382fe04652a4465889001b39b958788,
title = "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",
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.",
author = "Shamil Latypov and Nataly Epifanova and Elena Popova and Sergey Vasilevsky and Svetlana Solovieva and Igor Antipin and Alexander Konovalov",
year = "2011",
month = "12",
day = "1",
doi = "10.1007/s00723-011-0264-y",
language = "English",
volume = "41",
pages = "467--475",
journal = "Applied Magnetic Resonance",
issn = "0937-9347",
publisher = "Springer Wien",
number = "2-4",

}

TY - JOUR

T1 - 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

AU - Latypov, Shamil

AU - Epifanova, Nataly

AU - Popova, Elena

AU - Vasilevsky, Sergey

AU - Solovieva, Svetlana

AU - Antipin, Igor

AU - Konovalov, Alexander

PY - 2011/12/1

Y1 - 2011/12/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=81155135229&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=81155135229&partnerID=8YFLogxK

U2 - 10.1007/s00723-011-0264-y

DO - 10.1007/s00723-011-0264-y

M3 - Article

VL - 41

SP - 467

EP - 475

JO - Applied Magnetic Resonance

JF - Applied Magnetic Resonance

SN - 0937-9347

IS - 2-4

ER -