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

  1. León, I. 2
  2. Cocinero, E.J. 2
  3. Millán, J. 1
  4. Rijs, A.M 45
  1. 1 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  2. 2 Universidad del País Vasco/Euskal Herriko Unibertsitatea
    info

    Universidad del País Vasco/Euskal Herriko Unibertsitatea

    Lejona, España

    ROR https://ror.org/000xsnr85

  3. 3 Universidad de Valladolid
    info

    Universidad de Valladolid

    Valladolid, España

    ROR https://ror.org/01fvbaw18

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

    Radboud University Nijmegen

    Nimega, Holanda

    ROR https://ror.org/016xsfp80

Journal:
Journal of Chemical Physics

ISSN: 0021-9606

Year of publication: 2012

Volume: 137

Issue: 7

Pages: 074303

Type: Article

DOI: 10.1063/1.4743960 SCOPUS: 2-s2.0-84865521552 WoS: WOS:000308280700020 GOOGLE SCHOLAR

More publications in: Journal of Chemical Physics

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Abstract

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·(H 2O) 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. © 2012 American Institute of Physics.