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  The structural determination and skeletal ring modes of tetrahydropyran

Gruet, S., Pirali, O., Steber, A. L., & Schnell, M. (2019). The structural determination and skeletal ring modes of tetrahydropyran. Physical Chemistry Chemical Physics, 21(6), 3016-3023. doi: 10.1039/C8CP06204H.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-5359-A Version Permalink: http://hdl.handle.net/21.11116/0000-0005-8098-E
Genre: Journal Article

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https://dx.doi.org/10.1039/C8CP06204H (Publisher version)
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 Creators:
Gruet, S.1, 2, 3, 4, Author              
Pirali, O.5, 6, Author
Steber, A. L.1, 2, 3, 4, Author              
Schnell, M.1, 2, 3, 4, Author              
Affiliations:
1Deutsches Elektronen-Synchrotron, ou_persistent22              
2The Hamburg Centre for Ultrafast Imaging, ou_persistent22              
3Institut für Physikalische Chemie, Christian-Albrechts-Universität zu Kiel, ou_persistent22              
4Structure 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              
5AILES beamline, Synchrotron SOLEIL, ou_persistent22              
6Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, ou_persistent22              

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 Abstract: A high-resolution molecular spectroscopy study was carried out on the cyclic ether tetrahydropyran (THP), one of the smallest molecules composed of a pyranose ring. As this ring structure is closely related to carbohydrates, THP can offer relevant insight into structural variations of this unit. Thus, an extensive probe of THP using three broadband instruments ranging from the microwave to the far-infrared (2–8 GHz, 75–110 GHz and 100–650 cm−1 frequency ranges) was performed to accrue both accurate sets of rotational constants and structural information. This array of experimental setups provided an accurate set of data to improve the description of the ground state of THP and revise the principal parameters of its backbone structure. The structural information was deduced from the assignment of the 13C and 18O isotopologues present in natural abundance. In addition, the complementary dataset obtained from these experiments led to a better characterization of the vibrational motions involving the skeletal ring of the molecule. In particular, the vibrational frequencies of four of these modes (ν23 (∼250 cm−1), ν22 (∼403 cm−1), ν21 (∼430 cm−1), and ν20 (∼562 cm−1)) have been determined from the analysis of the first rotationally resolved vibrational spectrum reported for THP. Quantum-chemical calculations aided in the analysis of the experimental results.

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Language(s): eng - English
 Dates: 2018-10-052019-01-052019-01-172019-02-14
 Publication Status: Published in print
 Pages: 8
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1039/C8CP06204H
 Degree: -

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Project name : The authors thank the AILES beamline staff at the synchrotron SOLEIL for technical support during the beamtime. A. L. S. thanks “The Hamburg Centre for Ultrafast Imaging” for funding via a Louise Johnson fellowship. This work was supported by the ERC Starting Grant “ASTROROT”, grant number 638027. Open Access funding provided by the Max Planck Society.
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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 21 (6) Sequence Number: - Start / End Page: 3016 - 3023 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1