Molecular Hydration of Propofol Dimer in Supersonic Expansions: Formation of Active Centre-Like Structures

  1. León, I. 2
  2. Millán, J. 1
  3. Cocinero, E.J. 2
  4. Lesarri, A. 3
  5. Fernández, J.A. 2
  1. 1 Universidad de La Rioja

    Universidad de La Rioja

    Logroño, España


  2. 2 Universidad del País Vasco/Euskal Herriko Unibertsitatea

    Universidad del País Vasco/Euskal Herriko Unibertsitatea

    Lejona, España


  3. 3 Universidad de Valladolid

    Universidad de Valladolid

    Valladolid, España


Physical Chemistry Chemical Physics

ISSN: 1463-9076

Year of publication: 2014

Volume: 16

Issue: 42

Pages: 23301-23307

Type: Article

DOI: 10.1039/C4CP03101F SCOPUS: 2-s2.0-84908072112 WoS: WOS:000343750700042 GOOGLE SCHOLAR

More publications in: Physical Chemistry Chemical Physics


Spectroscopic studies of molecular aggregates are a powerful tool to understand the weak interactions between molecules. Here, Propofol2(H2O)6,7 clusters were formed in supersonic expansions and its electronic and infrared spectroscopy was explored using several mass-resolved laser-based spectroscopic techniques. Using REMPI, their S1<-- S0 electronic spectrum was obtained with vibrational resolution, while the UV/UV hole burning revealed the presence of a single isomer of propofol2(H2O)6 and of two isomers of propofol2(H2O)7. Employment of IR/UV double resonance yielded the IR spectrum in the OH stretch region. Comparison with the spectra predicted for the structures calculated at the M06-2X/6-31+G(d) level demonstrated that the two propofol molecules interact mainly through C-H•••π contacts between the lipophilic sides of the molecules, while the hydroxyl moieties are in close contact, forming a kind of "active centre" with which the water molecules interact, forming polyhedral structures