1. Interactions Between Organic Molecules and Water: Rotational Spectrum of the 1:1 Oxetane?Water complex
- Author
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Michela Giuliano, Walther Caminati, Paolo Ottaviani, Biagio Velino, OTTAVIANI P., GIULIANO B.M., VELINO B., and CAMINATI W.
- Subjects
AB INITIO CALCULATIONS ,Hydrogen ,Hydrogen bond ,Organic Chemistry ,chemistry.chemical_element ,MOLECULAR ADDUCTS ,ROTATIONAL SPECTROSCOPY ,General Chemistry ,Ring (chemistry) ,Oxetane ,Catalysis ,Spectral line ,chemistry.chemical_compound ,Crystallography ,chemistry ,FREE-JET SPECTROSCOPY ,Computational chemistry ,Ab initio quantum chemistry methods ,HYDROGEN BONDS ,Rotational spectroscopy ,Spectroscopy - Abstract
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(beta) 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 A, and the angle between the COC bisector and the O(ring).H bond being congruent with 106 degrees. Additionally, quantum-chemical calculations for the complex were performed and were found to be in agreement with the experimental results.
- Published
- 2004
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