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  The broadband microwave spectra of the monoterpenoids thymol and carvacrol: Conformational landscape and internal dynamics

Schmitz, D., Shubert, V. A., Giuliano, B., & Schnell, M. (2014). The broadband microwave spectra of the monoterpenoids thymol and carvacrol: Conformational landscape and internal dynamics. The Journal of Chemical Physics, 141(3): 034304. doi:10.1063/1.4887337.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-B4D0-7 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-E287-C
Genre: Journal Article

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1.4887337.pdf (Publisher version), 1000KB
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2014
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© American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
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https://dx.doi.org/10.1063/1.4887337 (Publisher version)
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 Creators:
Schmitz, David1, 2, 3, Author              
Shubert, V. Alvin1, 2, Author              
Giuliano, B.M.4, Author
Schnell, Melanie1, 2, 5, Author              
Affiliations:
1Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938292              
2Center for Free-Electron Laser Science, Notkestrasse 85, 22607 Hamburg, Germany, ou_persistent22              
3International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266714              
4Center for Astrobiology, INTA-CSIC, Torrejón de Ardoz, Madrid, Spain; Chemistry Department G. Ciamician, University of Bologna, Bologna, Italy, ou_persistent22              
5The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Hamburg, Germany, ou_persistent22              

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Free keywords: Rotation constants; Molecular conformation; Conformational dynamics Microwave spectra; Microwave spectroscopy
 Abstract: The rotational spectra of the monoterpenoids thymol and carvacrol are reported in the frequency range 2-8.5 GHz, obtained with broadband Fourier-transform microwave spectroscopy. For carvacrol four different conformations were identified in the cold conditions of the molecular jet, whereas only three conformations were observed for thymol. The rotational constants and other molecular parameters are reported and compared with quantum chemical calculations. For both molecules, line splittings due to methyl group internal rotation were observed and the resulting barrier heights could be determined. The experimental barrier heights, 4.0863(25) kJ/mol for trans-carvacrol-A, 4.4024(16) kJ/mol for trans-carvacrol-B, and 0.3699(11) kJ/mol for trans-thymol-A, are compared with similar molecules. © 2014 AIP Publishing LLC.

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Language(s): eng - English
 Dates: 2014-04-162014-06-252014-07-172014-07-21
 Publication Status: Published in print
 Pages: 9
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4887337
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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 141 (3) Sequence Number: 034304 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: /journals/resource/954922836226