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 language | English |
|---|---|
| Pages (from-to) | 467-475 |
| Number of pages | 9 |
| Journal | Applied Magnetic Resonance |
| Volume | 41 |
| Issue number | 2-4 |
| DOIs | |
| Publication status | Published - 1 Dec 2011 |
| Externally published | Yes |
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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 journal › Article
}
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 -