Internal rotation and halogen bonds in CF3I···NH3 and CF3I···N(CH3)3 probed by broadband rotational spectroscopy.

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