Issue 31, 2011

On the weak O–H⋯halogen hydrogen bond: a rotational study of CH3CHClF⋯H2O

Abstract

We measured the molecular beam Fourier transform microwave spectra of six isotopologues of the 1 : 1 adduct of CH3CHClF with water. Water prefers to form an O–H⋯F rather than an O–H⋯Cl hydrogen bond. This is just the contrary of what was observed in the chlorofluoromethane–water adduct, where an O–H⋯Cl link was formed (W. Caminati, S. Melandri, A. Maris and P. Ottaviani, Angew. Chem., Int. Ed., 2006, 45, 2438). The water molecule is linked with an O–H⋯F bridge to the fluorine atom, with r(F⋯Hw) = 2.14 Å, and with two C–H⋯O contacts to the alkyl hydrogens with r(C1–H1⋯Ow) = 2.75 Å and r(C2–H2⋯Ow) = 2.84 Å, respectively. Besides the rotational constants, the quadrupole coupling constants of the chlorine atom have been determined. In addition, information on the internal dynamics has been obtained.

Graphical abstract: On the weak O–H⋯halogen hydrogen bond: a rotational study of CH3CHClF⋯H2O

Supplementary files

Article information

Article type
Paper
Submitted
14 Mar 2011
Accepted
21 Apr 2011
First published
20 May 2011

Phys. Chem. Chem. Phys., 2011,13, 14092-14096

On the weak O–H⋯halogen hydrogen bond: a rotational study of CH3CHClF⋯H2O

G. Feng, L. Evangelisti, L. B. Favero, J. Grabow, Z. Xia and W. Caminati, Phys. Chem. Chem. Phys., 2011, 13, 14092 DOI: 10.1039/C1CP20751B

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