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

Pinacho, P.; Krin, A.; Pérez, C.; Zinn, S.; López, J. C.; Blanco, S.; Schnell, M.

doi:10.1039/c8cp01088a

Item

ITEM ACTIONSEXPORT

Add to Basket

Please note that a newer version of this item is available:
https://pure.mpg.de/pubman/item/item_2635744_2

DetailsSummary

Released

Journal Article

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

MPS-Authors

/persons/resource/persons146333

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;

/persons/resource/persons188136

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;

/persons/resource/persons140385

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;

/persons/resource/persons22077

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;

External Resource

https://dx.doi.org/10.1039/c8cp01088a
(Publisher version)

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

c8cp01088a.pdf
(Publisher version), 3MB

Supplementary Material (public)

There is no public supplementary material available

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: https://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.