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  Cope rearrangement and molecular reorientation in solid bullvalene: a single crystal deuterium NMR study

Schlick, S., Luz, Z., Poupko, R., & Zimmermann, H. (1992). Cope rearrangement and molecular reorientation in solid bullvalene: a single crystal deuterium NMR study. Journal of the American Chemical Society, 114(11), 4315-4320. doi:10.1021/ja00037a041.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0019-AB6C-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0002-5B54-A
Genre: Journal Article

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JACS_114_1992_4315.pdf (Any fulltext), 726KB
 
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Schlick, S., Author
Luz, Zeev, Author
Poupko, Raphy, Author
Zimmermann, Herbert1, 2, Author              
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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 NMR spectra of single crystals of deuterated bullvalene were recorded in the temperature range -13 °C to +80 °C. The measurements were performed with the magnetic field parallel to the crystallographic b-axis where all four molecules in the unit cell are magnetically equivalent. Below about 5 °C the spectrum consists of ten almost symmetrical doublets due to the ten distinct deuterons per bullvalene molecule. Above 5 °C dynamic line broadening effects set in which were quantitatively interpreted in terms of two independent thermally activated processes: (i) symmetric 3-fold jumps about the molecular C3 axis and (ii) Cope rearrangement combined with molecular reorientation that preserves the crystal symmetry. The kinetic equations for the rates of the 3-fold jumps and the Cope rearrangement processes are respectively, kJ = 13.6 X loi7 exp(-19.1/RT) and k, = 4.02 X loi4 exp(-lS.l/RT), where R is in kcal/mol.deg and the k's are in s-'. Deuterium NMR measurements on a powder sample of deuterated bullvalene were also performed and found consistent with those obtained from the single crystals. The results are discussed in comparison with earlier solid state proton and 13C NMR and structural crystallographic measurements.

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Language(s): eng - English
 Dates: 1991-07-291992-05-20
 Publication Status: Published in print
 Pages: 6
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ja00037a041
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Title: Journal of the American Chemical Society
  Other : J. Am. Chem. Soc.
  Abbreviation : JACS
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 114 (11) Sequence Number: - Start / End Page: 4315 - 4320 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870