Formation of water polyhedrons in propofol-water clusters

  1. León, I. 3
  2. Cocinero, E.J. 3
  3. Rijs, A.M. 45
  4. Millán, J. 1
  5. Alonso, E. 3
  6. Lesarri, A. 2
  7. Fernández, J.A. 3
  1. 1 Universidad de La Rioja

    Universidad de La Rioja

    Logroño, España


  2. 2 Universidad de Valladolid

    Universidad de Valladolid

    Valladolid, España


  3. 3 Universidad del País Vasco/Euskal Herriko Unibertsitatea

    Universidad del País Vasco/Euskal Herriko Unibertsitatea

    Lejona, España


  4. 4 FOM Institute for Plasma Physics Rijnhuizen, Edisonbaan 14, 3439 MN, Nieuwegein, Netherlands
  5. 5 Radboud University Nijmegen

    Radboud University Nijmegen

    Nimega, Holanda


Physical Chemistry Chemical Physics

ISSN: 1463-9076

Year of publication: 2013

Volume: 15

Issue: 2

Pages: 568-575

Type: Article

DOI: 10.1039/C2CP42304A SCOPUS: 2-s2.0-84870952489 WoS: WOS:000311963600021 GOOGLE SCHOLAR

More publications in: Physical Chemistry Chemical Physics

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Following previous structural investigations on the hydrated clusters of the anesthetic propofol we analyze here the spectroscopy of propofol· (H2O)7-9 in supersonic expansions, to approach to the solution limit. Using 2-color REMPI the mass-resolved electronic spectrum of each solvated species was obtained. The UV/UV hole burning demonstrated the presence of at least two conformers for propofol·(H2O) 7 and propofol·(H2O)8, while a single conformer was observed for propofol·(H2O)9. Structural information from each isomer was obtained using IR/UV hole burning, both in the mid-IR and in the OH region. Comparison of vibrational data with those from calculations at M06-2X/6-311++G(d,p) demonstrates that the water molecules form polyhedral structures that resemble those found in pure water clusters. Comparison with the results obtained for the hydrated clusters of phenol and benzene shows that similar structures are formed, although some relevant differences are found, mainly in the number of isomers present for each stoichiometry. © the Owner Societies 2013.