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Issue 42, 2014
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Molecular hydration of propofol dimers in supersonic expansions: formation of active centre-like structures

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Abstract

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 their 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.

Graphical abstract: Molecular hydration of propofol dimers in supersonic expansions: formation of active centre-like structures

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Publication details

The article was received on 15 Jul 2014, accepted on 16 Sep 2014 and first published on 18 Sep 2014


Article type: Paper
DOI: 10.1039/C4CP03101F
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Citation: Phys. Chem. Chem. Phys., 2014,16, 23301-23307
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    Molecular hydration of propofol dimers in supersonic expansions: formation of active centre-like structures

    I. León, J. Millán, E. J. Cocinero, A. Lesarri and J. A. Fernández, Phys. Chem. Chem. Phys., 2014, 16, 23301
    DOI: 10.1039/C4CP03101F

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