How Water Interacts with the NOH Group: The Rotational Spectrum of the 1:1 N,N-diethylhydroxylamine·Water Complex

The rotational spectrum of the 1:1 N,N-diethylhydroxylamine-water complex has been investigated using pulsed jet Fourier transform microwave spectroscopy in the 6.5–18.5 GHz frequency region. The most stable conformer has been detected as well as the [Formula: see text] C monosubstituted isotopologues in natural abundance and the [Formula: see text] O enriched water species, allowing to determine the nitrogen nuclear quadrupole coupling constants and the molecular structure in the vibrational ground state. The molecule has a [Formula: see text] symmetry and the water lies in the [Formula: see text] symmetry plane forming two hydrogen bonds with the NOH frame with length: [Formula: see text] = 1.974 Å and [Formula: see text] = 2.096 Å. From symmetry-adapted perturbation theory calculations coupled to atoms in molecule approach, the corresponding interaction energy values are estimated to be 24 and 13 kJ·mol [Formula: see text] , respectively. The great strength of the intermolecular interaction involving the nitrogen atom is in agreement with the high reactivity of hydroxylamine compounds at the nitrogen site.