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 H2O, D2O, DOH, HOD and H218O) have been assigned. Partial r0 and rs 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 Cb carbon tilted on the opposite side of the water unity. The three atoms involved in the hydrogen bond adopt a linear arrangement with an Oring¥¥¥H distance of about 1.86 ä, and the angle between the COC bisector and the Oring¥¥¥H bond being ffi1068. Additionally, quantum-chemical calculations for the complex were performed and were found to be in agreement with the experimental results.
Ottaviani, P., Giuliano, B.M., Velino, B., Caminati, W. (2004). Interactions between organic molecules and water. Rotational spectrum of the 1:1 oxetane-water complex. CHEMISTRY-A EUROPEAN JOURNAL, 10, 538-543 [10.1002/chem.200305516].
Interactions between organic molecules and water. Rotational spectrum of the 1:1 oxetane-water complex
OTTAVIANI, PAOLO;GIULIANO, BARBARA MICHELA;VELINO, BIAGIO;CAMINATI, WALTHER
2004
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 H2O, D2O, DOH, HOD and H218O) have been assigned. Partial r0 and rs 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 Cb carbon tilted on the opposite side of the water unity. The three atoms involved in the hydrogen bond adopt a linear arrangement with an Oring¥¥¥H distance of about 1.86 ä, and the angle between the COC bisector and the Oring¥¥¥H bond being ffi1068. Additionally, quantum-chemical calculations for the complex were performed and were found to be in agreement with the experimental results.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
