How Water Interacts with the NOH Group: The Rotational Spectrum of the 1:1 N,N-diethylhydroxylamine·Water Complex |
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| Authors: | Giovanna Salvitti Filippo Baroncelli Chiara Nicotri Luca Evangelisti Sonia Melandri Assimo Maris |
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| Affiliation: | 1.Department of Chemistry “G. Ciamician”, University of Bologna, 40126 Bologna, Italy;2.Department of Chemistry “G. Ciamician”, Campus of Ravenna, University of Bologna, 48123 Ravenna, Italy;3.Interdepartmental Centre for Industrial Aerospace Research (CIRI Aerospace), University of Bologna, 47121 Forlì, Italy;4.Interdepartmental Centre for Industrial Agrifood Research (CIRI Agrifood), University of Bologna, 47521 Cesena, Italy |
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| Abstract: | 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 C monosubstituted isotopologues in natural abundance and the 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 symmetry and the water lies in the symmetry plane forming two hydrogen bonds with the NOH frame with length: = 1.974 Å and = 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, 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. |
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| Keywords: | water complex microwave spectroscopy hydrogen bond quantum mechanical modelling molecular structure pulsed jet Fourier transform technique |
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