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Issue 46, 2011
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Internal rotation and halogen bonds in CF3I⋯NH3 and CF3I⋯N(CH3)3 probed by broadband rotational spectroscopy

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Abstract

The rotational spectra of CF3I⋯NH3 and CF3I⋯N(CH3)3 are measured between 6.7 and 18 GHz using a chirped-pulse Fourier transform microwave spectrometer. Transitions in each spectrum are assigned to A and E species associated with ground and excited internal rotor states respectively. Rotational constants, B0, centrifugal distortion constants, DJ, DJm, DJKm, nuclear quadrupole coupling constants of the 14N and 127I atoms, χNaa and χIaa, are determined for each complex. DJK is additionally determined for CF3I⋯NH3. Results are presented for both 14N and 15N-substituted isotopologues. All data are consistent with C3v symmetric top structures for both complexes. The nuclear quadrupole coupling constants of iodine are determined to be −2230.030(83) MHz and −2241.61(17) MHz in CF3I⋯14NH3 and CF3I⋯14N(CH3)3 respectively. The data are interpreted through a model that accounts for the internal dynamics of the complexes in order to determine the length of the halogen bond between the iodine and nitrogen atoms, rN⋯I. Values of rN⋯I are thus determined to lie in the ranges 3.054 Å > rN⋯I > 3.034 Å and 2.790 Å > rN⋯I > 2.769 Å for CF3I⋯NH3 and CF3I⋯N(CH3)3 respectively.

Graphical abstract: Internal rotation and halogen bonds in CF3I⋯NH3 and CF3I⋯N(CH3)3 probed by broadband rotational spectroscopy

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Publication details

The article was received on 08 Jun 2011, accepted on 19 Sep 2011 and first published on 14 Oct 2011


Article type: Paper
DOI: 10.1039/C1CP21854A
Citation: Phys. Chem. Chem. Phys., 2011,13, 20736-20744
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    Internal rotation and halogen bonds in CF3I⋯NH3 and CF3I⋯N(CH3)3 probed by broadband rotational spectroscopy

    S. L. Stephens, N. R. Walker and A. C. Legon, Phys. Chem. Chem. Phys., 2011, 13, 20736
    DOI: 10.1039/C1CP21854A

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