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  Dynamic NMR study of 1,3,5,7-tetraoxacyclooctane in liquid and Liquid crystalline solutions and in the solid state

Calucci, L., Zimmermann, H., Poupko, R., & Luz, Z. (1995). Dynamic NMR study of 1,3,5,7-tetraoxacyclooctane in liquid and Liquid crystalline solutions and in the solid state. The Journal of Physical Chemistry A, 99(41), 14942-14948. doi:10.1021/j100041a007.

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Genre: Journal Article
Alternative Title : Dynamic NMR study of 1,3,5,7-tetraoxacyclooctane in liquid and Liquid crystalline solutions and in the solid state

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JPhysChem_99_1995_14942.pdf (Any fulltext), 124KB
 
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Calucci, L., Author
Zimmermann, Herbert1, 2, Author              
Poupko, Raphy, Author
Luz, Zeev, Author
Affiliations:
1Department of Molecular Physics, Max Planck Institute for Medical Research, Max Planck Society, ou_1497705              
2Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              

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 Abstract: Deuterium, proton, and carbon-13 NMR spectra of 1,3,5,7-tetraoxacyclooctane (tetroxocane) were recorded in liquid crystalline and isotropic solutions as well as in the solid state. In solution, tetroxocane exists as a mixture of the boat-chair (BC) and crown (Cr) conformers. Pseudorotation and inversion is extremely fast in the BC form, while inversion in the crown conformer is relatively slow (on the NMR time scale). Analysis of the NMR line shape and 2D exchange experiments shows that the ring inversion in the Cr form occurs via the BC form. Interconversion rate constants and equilibrium constants between the two forms over a wide temperature range were determined in several normal and liquid crystalline solvents. In the solid state tetroxocane crystallizes in a (slightly distorted) crown form. Deuterium NMR in a powder sample of solid tetroxocane-d8 exhibits dynamic spectra consistent with molecular 4-fold jumps about their pseudo-C4 axes. Quantitative analysis of the dynamic line shape is consistent with a small CZ deformation of the molecule, as found previously by X-ray analysis, and yields the following kinetic equation for the jump rate, kj (s-1) = 5.9 x 1016 exp (-15.9/RT), where R is in kcal mol-1 K-1.

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Language(s): eng - English
 Dates: 1995-05-301995-05-301995
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 665437
DOI: 10.1021/j100041a007
URI: http://pubs.acs.org/doi/abs/10.1021/j100041a007
Other: 6599
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Title: The Journal of Physical Chemistry A
  Other : J. Phys. Chem. A
Source Genre: Journal
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Publ. Info: Columbus, OH : American Chemical Society
Pages: - Volume / Issue: 99 (41) Sequence Number: - Start / End Page: 14942 - 14948 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4