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A Spectroscopic and Computational Study of Propofol Dimers and Their Hydrated Clusters
Author(s) -
León Iker,
Millán Judith,
Castaño Fernando,
Fernández José A.
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200633
Subject(s) - chemistry , fragmentation (computing) , spectroscopy , molecule , ionization , dipole , resonance enhanced multiphoton ionization , mass spectrum , hydrogen bond , spectral line , mass spectrometry , excitation , computational chemistry , photochemistry , photoionization , ion , organic chemistry , physics , chromatography , quantum mechanics , astronomy , computer science , electrical engineering , engineering , operating system
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 S 1 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 PPF 2 are found and the existence of at least three isomers for propofol 2 (H 2 O) 1 (PPF 2 W 1 ) 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 PPF 2 are several CH⋅⋅⋅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.