The shape of ibuprofen in the gas phase

Betz, Thomas; Zinn, Sabrina; Schnell, Melanie

doi:10.1039/C4CP05529B

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The shape of ibuprofen in the gas phase

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Betz, Thomas
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, Luruper Chaussee 149, 22761 Hamburg, Germany ;

/persons/resource/persons140385

Zinn, Sabrina
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, Luruper Chaussee 149, 22761 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, Luruper Chaussee 149, 22761 Hamburg, Germany ;

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https://dx.doi.org/10.1039/C4CP05529B
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c4cp05529b.pdf
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c4cp05529b1.pdf
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引用

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.

引用: https://hdl.handle.net/11858/00-001M-0000-0024-C63D-8

要旨

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.