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Interactions Between Organic Molecules and Water: Rotational Spectrum of the 1:1 Oxetane–Water complex
Author(s) -
Ottaviani Paolo,
Giuliano Michela,
Velino Biagio,
Caminati Walther
Publication year - 2004
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200305516
Subject(s) - oxetane , ring (chemistry) , moiety , molecule , isotopomers , hydrogen bond , chemistry , crystallography , stereochemistry , polymer chemistry , organic chemistry
The 1:1 molecular complex between oxetane and water has been investigated by using free‐jet millimeter‐wave spectroscopy. The rotational spectra of five isotopomers (with H 2 O, D 2 O, DOH, HOD and H 2 18 O) have been assigned. Partial r 0 and r s structures of the complex have been derived. The water moiety lies in the plane of symmetry of oxetane, with the “free” hydrogen E with respect to the ring. The oxetane ring appears to be slightly nonplanar, with the C β carbon tilted on the opposite side of the water unity. The three atoms involved in the hydrogen bond adopt a linear arrangement with an O ring ⋅⋅⋅H distance of about 1.86 Å, and the angle between the COC bisector and the O ring ⋅⋅⋅H bond being ≅106°. Additionally, quantum‐chemical calculations for the complex were performed and were found to be in agreement with the experimental results.