Microsolvated complexes of ibuprofen as revealed by high-resolution rotational spectroscopy. Issue 23 (21st May 2018)

• Record Type: Journal Article
• Authors: Pinacho, P.; Krin, A.; Pérez, C.; Zinn, S.; López, J. C.; Blanco, S.; Schnell, M.
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 23(2018)
• Page Start: 15635
• Page End: 15640
• Publication Date: 2018-05-21
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp01088a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Four conformers of microsolvated ibuprofen have been characterized using high-resolution microwave spectroscopy. 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.