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Issue 6, 2005
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Intermolecular hydrogen bond in molecules with large amplitude motions: rotational spectrum of the complex 3,3-dimethyloxetane⋯hydrogen fluoride

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Abstract

The rotational spectrum of the complex 3,3-dimethyloxetane⋯HF generated in a supersonic jet has been analyzed using molecular beam Fourier transform microwave spectroscopy in the frequency range 6–18 GHz. Only the axial conformer of the complex has been detected. The parent and 13C and 18O monosubstituted isotopic species were observed both for isolated 3,3-dimethyloxetane and the complex in their natural abundances. For 3,3-dimethyloxetane the methyl group carbon atoms have been observed to be equivalent despite the fact that the ring-puckering potential energy function is of the double minimum type with the ground vibrational state lying below the barrier. An effective (r0) structure of the adduct has been derived from the spectroscopic constants. A Cs symmetry has been established with HF forming an axial hydrogen bond to the O atom of the ring molecule. No significant structural changes have been observed in 3,3-dimethyloxetane upon complexation. The non-observation of a plausible equatorial conformer is discussed with the help of ab initio computations.

Graphical abstract: Intermolecular hydrogen bond in molecules with large amplitude motions: rotational spectrum of the complex 3,3-dimethyloxetane⋯hydrogen fluoride

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Publication details

The article was received on 19 Oct 2004, accepted on 03 Feb 2005 and first published on 11 Feb 2005


Article type: Paper
DOI: 10.1039/B415589K
Phys. Chem. Chem. Phys., 2005,7, 1157-1163

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    Intermolecular hydrogen bond in molecules with large amplitude motions: rotational spectrum of the complex 3,3-dimethyloxetane⋯hydrogen fluoride

    R. Sánchez, S. Blanco, A. Lesarri, J. C. López and J. L. Alonso, Phys. Chem. Chem. Phys., 2005, 7, 1157
    DOI: 10.1039/B415589K

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