A combined spectroscopic and theoretical study of propofol·(H 2O)3

Iker León, Emilio J. Cocinero, Judith Millán, Anouk M. Rijs, Imanol Usabiaga, Alberto Lesarri, Fernando Castao, José A. Fernández*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review


Propofol (2,6-di-isopropylphenol) is probably the most widely used general anesthetic. Previous studies focused on its complexes containing 1 and 2 water molecules. In this work, propofol clusters containing three water molecules were formed using supersonic expansions and probed by means of a number of mass-resolved laser spectroscopic techniques. The 2-color REMPI spectrum of propofol·(H2O)3 contains contributions from at least two conformational isomers, as demonstrated by UV/UV hole burning. Using the infrared IR/UV double resonance technique, the IR spectrum of each isomer was obtained both in ground and first excited electronic states and interpreted in the light of density functional theory (DFT) calculations at M06-2X/6-311G(d,p) and B3LYP/6-311G(d,p) levels. The spectral analysis reveals that in both isomers the water molecules are forming cyclic hydrogen bond networks around propofols OH moiety. Furthermore, some evidences point to the existence of isomerization processes, due to a complicated conformational landscape and the existence of multiple paths with low energy barriers connecting the different conformers. Such processes are discussed with the aid of DFT calculations.

Original languageEnglish
Article number074303
JournalJournal of Chemical Physics
Issue number7
Publication statusPublished - 21 Aug 2012
Externally publishedYes


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