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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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Datensatz-Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-B4D0-7 Versions-Permalink: https://hdl.handle.net/21.11116/0000-0007-14CF-A
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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 (Verlagsversion)
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 Urheber:
Schmitz, David1, 2, Autor           
Shubert, V. Alvin1, 2, Autor           
Giuliano, B.M.3, Autor
Schnell, Melanie1, 2, 4, Autor           
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              
3Center for Astrobiology, INTA-CSIC, Torrejón de Ardoz, Madrid, Spain; Chemistry Department G. Ciamician, University of Bologna, Bologna, Italy, ou_persistent22              
4The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Hamburg, Germany, ou_persistent22              

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Schlagwörter: Rotation constants; Molecular conformation; Conformational dynamics Microwave spectra; Microwave spectroscopy
 Zusammenfassung: 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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Sprache(n): eng - English
 Datum: 2014-04-162014-06-252014-07-172014-07-21
 Publikationsstatus: Erschienen
 Seiten: 9
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1063/1.4887337
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Titel: The Journal of Chemical Physics
  Andere : J. Chem. Phys.
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Woodbury, N.Y. : American Institute of Physics
Seiten: - Band / Heft: 141 (3) Artikelnummer: 034304 Start- / Endseite: - Identifikator: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226