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  Exploring the conformational landscape of menthol, menthone, and isomenthone: a microwave study

Schmitz, D., Shubert, V. A., Betz, T., & Schnell, M. (2015). Exploring the conformational landscape of menthol, menthone, and isomenthone: a microwave study. Frontiers in Chemistry, 3: 15. doi:10.3389/fchem.2015.00015.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-1E11-A Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-3E9E-0
Genre: Journal Article

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http://dx.doi.org/10.3389/fchem.2015.00015 (Publisher version)
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 Creators:
Schmitz, David1, 2, 3, Author              
Shubert, V. Alvin1, 2, Author              
Betz, Thomas1, 2, Author              
Schnell, Melanie1, 2, 4, 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              
2The Center for Free-Electron Laser Science, 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              
4The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Hamburg, Germany, ou_persistent22              

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Free keywords: terpenoids; microwave spectroscopy; conformational analysis; chirality; molecular structure
 Abstract: The rotational spectra of the monoterpenoids menthol, menthone, and isomenthone are reported in the frequency range of 2–8.5 GHz, obtained with broadband Fourier-transform microwave spectroscopy. For menthol only one conformation was identified under the cold conditions of the molecular jet, whereas three conformations were observed for menthone and one for isomenthone. The conformational space of the different molecules was extensively studied using quantum chemical calculations, and the results were compared with molecular parameters obtained by the measurements. Finally, a computer program is presented, which automatically identifies different species in a dense broadband microwave spectrum using calculated ab initio rotational constants as initial input parameters.

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Language(s): eng - English
 Dates: 2014-12-232015-02-172015-03-11
 Publication Status: Published online
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.3389/fchem.2015.00015
PMC: PMC4355985
 Degree: -

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Title: Frontiers in Chemistry
  Abbreviation : Front. Chem.
Source Genre: Journal
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Publ. Info: Lausanne, Switzerland : Frontiers Media
Pages: - Volume / Issue: 3 Sequence Number: 15 Start / End Page: - Identifier: ISSN: 2296-2646
CoNE: https://pure.mpg.de/cone/journals/resource/2296-2646