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

Schmitz, David; Shubert, V. Alvin; Giuliano, B.M.; Schnell, Melanie

doi:10.1063/1.4887337

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

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Schmitz, David
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science, Notkestrasse 85, 22607 Hamburg, Germany;
International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons140390

Shubert, V. Alvin
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science, Notkestrasse 85, 22607 Hamburg, Germany;

/persons/resource/persons22077

Schnell, Melanie
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science, Notkestrasse 85, 22607 Hamburg, Germany;
The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Hamburg, Germany;

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Citation

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.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-B4D0-7

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.