A spectroscopic and computational study of propofol dimers and their hydrated clusters

  1. León, I. 1
  2. Millán, J. 2
  3. Castaño, F. 1
  4. Fernández, J.A. 1
  1. 1 Universidad del País Vasco/Euskal Herriko Unibertsitatea

    Universidad del País Vasco/Euskal Herriko Unibertsitatea

    Lejona, España

    ROR https://ror.org/000xsnr85

  2. 2 Universidad de La Rioja

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311


ISSN: 1439-4235

Year of publication: 2012

Volume: 13

Issue: 17

Pages: 3819-3826

Type: Article

DOI: 10.1002/CPHC.201200633 SCOPUS: 2-s2.0-84870556649 WoS: WOS:000312038200012 GOOGLE SCHOLAR

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Propofol (2,6-diisopropylphenol, PPF) homodimers and their complexes with one water molecule are analyzed by means of mass-resolved excitation spectroscopy. Using two-color resonance-enhanced multiphoton ionization (REMPI) the S1 electronic spectra of these systems are obtained, avoiding fragmentation. Due to the large size of these species, the spectra present a large abundance of lines. Using UV/UV hole-burning spectroscopy, two isomers of PPF2 are found and the existence of at least three isomers for propofol2(H2O)1 (PPF2W1) is demonstrated. Comparison with the structures calculated at the M06-2X/6-311++G(d,p) and M06-2X/6-31+G(d) levels of theory shows that the main driving forces in PPF2 are several C-H⋯π interactions accompanied by dipole-dipole interaction between the OH moieties. On the other hand, there is evidence for the formation of cyclic hydrogen-bond structures in the heterotrimers. A comparison of the results obtained herein with those of similar systems from previously published studies follows. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.