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Microsolvated complexes of ibuprofen as revealed by high-resolution rotational spectroscopy

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Krin,  A.
Deutsches Elektronen-Synchrotron;
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Christian-Albrechts-Universität zu Kiel, Institute of Physical Chemistry;

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Pérez,  C.
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Zinn,  S.
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Schnell,  M.
Deutsches Elektronen-Synchrotron;
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Christian-Albrechts-Universität zu Kiel, Institute of Physical Chemistry;

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Citation

Pinacho, P., Krin, A., Pérez, C., Zinn, S., López, J. C., Blanco, S., et al. (2018). Microsolvated complexes of ibuprofen as revealed by high-resolution rotational spectroscopy. Physical Chemistry Chemical Physics, 20(23), 15635-15640. doi:10.1039/c8cp01088a.


Cite as: http://hdl.handle.net/21.11116/0000-0001-F609-0
Abstract
Hydrogen-bonded complexes between ibuprofen and water generated in a supersonic expansion were characterized using chirped-pulse Fourier transform microwave spectroscopy in the 2–8 GHz frequency range. Four spectra were observed allowing the determination of their rotational parameters. Comparison with quantum-chemical calculations led to their identification as the lowest energy 1 : 1 ibuprofen–water complexes. These correspond to the complexes between water and the four different conformers of ibuprofen previously detected in the gas phase, owing to their similar stabilization energies and abundances. Water seems to not change the conformational distribution of ibuprofen.