English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
Add to Basket
 Local TagsRelease HistoryDetailsSummary
  Rotational tunneling of methyl groups in the hydroquinone/acetonitrile clathrate: A combined deuteron NMR, INS, and computational study

Detken, A., Schiebel, P., Johnson, M. R., Zimmermann, H., & Haeberlen, U. (1998). Rotational tunneling of methyl groups in the hydroquinone/acetonitrile clathrate: A combined deuteron NMR, INS, and computational study. Chemical Physics Letters, 238(2), 301-314. doi:10.1016/S0301-0104(98)00304-8.

Item is

 

show all hide all

Basic

show hide
Item Permalink: https://hdl.handle.net/11858/00-001M-0000-002B-9D4C-8 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-002B-9D4D-6
Genre: Journal Article
Alternative Title : Rotational tunneling of methyl groups in the hydroquinone/acetonitrile clathrate: A combined deuteron NMR, INS, and computational study

Files

show Files
hide Files
:
ChemPhys_238_1998_301.pdf (Any fulltext), 434KB
 
File Permalink:
-
Name:
ChemPhys_238_1998_301.pdf
Description:
-
OA-Status:
Visibility:
Restricted (Max Planck Institute for Medical Research, MHMF; )
MIME-Type / Checksum:
application/pdf
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Creators

show
hide
 Creators:
Detken, Andreas1, Author           
Schiebel, P., Author
Johnson, Mark R., Author
Zimmermann, Herbert2, Author           
Haeberlen, Ulrich3, Author           
Affiliations:
1Emeritus Group Bioorganic Chemistry, Max Planck Institute for Medical Research, Max Planck Society, ou_1497711              
2Emeritus Group Biophysics, Max Planck Institute for Medical Research, Max Planck Society, ou_1497712              
3Research Group Prof. Dr. Haeberlen, Max Planck Institute for Medical Research, Max Planck Society, ou_1497739              

Content

show
hide
Free keywords: -
 Abstract: The methyl groups (CH3 and CD3) of the acetonitrile molecules in the clathrate of hydroquinone are investigated by single-crystal deuteron NMR and inelastic neutron scattering (INS). The NMR spectra below 40 K exhibit the characteristics of rotational tunneling with tunnel frequencies on the same scale as the quadrupole coupling constant of the deuterons. By comparing the spectra with simulations, the tunnel frequencies of the three crystallographically inequivalent CD3 groups are determined with high precision. By INS, the energies of librational excitations of the CH3 groups are measured. These two pieces of information allow for an accurate characterization of the rotational potentials of the methyl groups. The results are contrasted to force-field calculations based on a newly determined low-temperature neutron structure. Incoherent reorientations dominate the NMR spectra above 40 K. Their correlation times are determined in a wide temperature range and compared to theoretical predictions.

Details

show
hide
Language(s): eng - English
 Dates: 1998-07-091998-11-251998-11-15
 Publication Status: Issued
 Pages: 14
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 666652
DOI: 10.1016/S0301-0104(98)00304-8
URI: http://www.sciencedirect.com/science/article/pii/S0301010498003048
Other: 4292
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Chemical Physics Letters
  Other : Chem. Phys. Lett.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Amsterdam : North-Holland
Pages: - Volume / Issue: 238 (2) Sequence Number: - Start / End Page: 301 - 314 Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241