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Issue 24, 2014
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Competition between weak hydrogen bonds: C–H⋯Cl is preferred to C–H⋯F in CH2ClF–H2CO, as revealed by rotational spectroscopy

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Abstract

We recorded the pulsed jet Fourier transform microwave spectrum of the 1 : 1 adduct of CH2ClF with formaldehyde. Formaldehyde is linked to CH2ClF through a C–H⋯Cl bond rather than a weak C–H⋯F hydrogen bond, with a H⋯Cl “bond length” of 2.918 Å. Two additional equivalent C–H⋯O contacts, with a H⋯O distance of 2.821 Å, characterize the complex. Tunnelling splittings due to the internal rotation of the formaldehyde moiety have been observed, which allowed estimating the barrier to the internal rotation of formaldehyde to be 125(10) cm−1. The 35Cl quadrupole coupling constants have been determined to be χaa = 31.131(7) MHz and χbbχcc = −105.82(1) MHz.

Graphical abstract: Competition between weak hydrogen bonds: C–H⋯Cl is preferred to C–H⋯F in CH2ClF–H2CO, as revealed by rotational spectroscopy

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Publication details

The article was received on 03 Mar 2014, accepted on 24 Apr 2014 and first published on 28 Apr 2014


Article type: Paper
DOI: 10.1039/C4CP00919C
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Citation: Phys. Chem. Chem. Phys., 2014,16, 12261-12265

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    Competition between weak hydrogen bonds: C–H⋯Cl is preferred to C–H⋯F in CH2ClF–H2CO, as revealed by rotational spectroscopy

    G. Feng, Q. Gou, L. Evangelisti, M. Vallejo-López, A. Lesarri, E. J. Cocinero and W. Caminati, Phys. Chem. Chem. Phys., 2014, 16, 12261
    DOI: 10.1039/C4CP00919C

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