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

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.

Authors:
;  [1];  [2];  [3];  [1];  [2];  [2]
  1. Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)
  2. (Germany)
  3. Center for Astrobiology, INTA-CSIC, Torrejón de Ardoz, Madrid (Spain)
Publication Date:
OSTI Identifier:
22419891
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; FOURIER TRANSFORMATION; MICROWAVE SPECTRA; MOLECULES; ROTATION; SPECTROSCOPY; THYMOL

Citation Formats

Schmitz, D., Shubert, V. A., The Center for Free-Electron Laser Science, Hamburg, Giuliano, B. M., Schnell, M., E-mail: melanie.schnell@mpsd.mpg.de, The Center for Free-Electron Laser Science, Hamburg, and The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Hamburg. The broadband microwave spectra of the monoterpenoids thymol and carvacrol: Conformational landscape and internal dynamics. United States: N. p., 2014. Web. doi:10.1063/1.4887337.
Schmitz, D., Shubert, V. A., The Center for Free-Electron Laser Science, Hamburg, Giuliano, B. M., Schnell, M., E-mail: melanie.schnell@mpsd.mpg.de, The Center for Free-Electron Laser Science, Hamburg, & The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Hamburg. The broadband microwave spectra of the monoterpenoids thymol and carvacrol: Conformational landscape and internal dynamics. United States. doi:10.1063/1.4887337.
Schmitz, D., Shubert, V. A., The Center for Free-Electron Laser Science, Hamburg, Giuliano, B. M., Schnell, M., E-mail: melanie.schnell@mpsd.mpg.de, The Center for Free-Electron Laser Science, Hamburg, and The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Hamburg. Mon . "The broadband microwave spectra of the monoterpenoids thymol and carvacrol: Conformational landscape and internal dynamics". United States. doi:10.1063/1.4887337.
@article{osti_22419891,
title = {The broadband microwave spectra of the monoterpenoids thymol and carvacrol: Conformational landscape and internal dynamics},
author = {Schmitz, D. and Shubert, V. A. and The Center for Free-Electron Laser Science, Hamburg and Giuliano, B. M. and Schnell, M., E-mail: melanie.schnell@mpsd.mpg.de and The Center for Free-Electron Laser Science, Hamburg and The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Hamburg},
abstractNote = {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.},
doi = {10.1063/1.4887337},
journal = {Journal of Chemical Physics},
number = 3,
volume = 141,
place = {United States},
year = {Mon Jul 21 00:00:00 EDT 2014},
month = {Mon Jul 21 00:00:00 EDT 2014}
}