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  The shape of ibuprofen in the gas phase

Betz, T., Zinn, S., & Schnell, M. (2015). The shape of ibuprofen in the gas phase. Physical Chemistry Chemical Physics, 17(6), 4538-4541. doi:10.1039/C4CP05529B.

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https://dx.doi.org/10.1039/C4CP05529B (Publisher version)
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 Creators:
Betz, Thomas1, 2, 3, Author              
Zinn, Sabrina1, 2, 3, Author              
Schnell, Melanie1, 2, 3, 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              
2Center for Free-Electron Laser Science, Notkestrasse 85, 22607 Hamburg, Germany, ou_persistent22              
3The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, 22761 Hamburg, Germany , ou_persistent22              

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 Abstract: Ibuprofen's pain-relieving properties arise from its ability to physically block the active site of an enzyme, thus making its structural and conformational properties highly interesting. We here present a conformer-selective high-resolution broadband rotational spectroscopy study of gas-phase ibuprofen. The interpretation of the spectroscopic results is supported by quantum-chemical calculations. We identify four low-energy conformers that differ in the structural arrangement of the isobutyl moiety with respect to the remainder of the molecule. While the isobutyl group shows high structural flexibility – resulting in distinct low-energy conformers – the propanoic acid group favors a stable arrangement.

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Language(s): eng - English
 Dates: 2014-11-272015-01-062015-01-062015-02-14
 Publication Status: Published in print
 Pages: 4
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C4CP05529B
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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: 17 (6) Sequence Number: - Start / End Page: 4538 - 4541 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1