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The reactivity of HNCO embedded in NH 3 /H 2 O mixtures in astrophysical ratio (1/10) is investigated using FT-IR spectroscopy between 10 and 180 K and quantum calculations. A spontaneous reaction is observed at 10 K between HNCO and NH 3 , which leads to NH 4+ OCN - formation. Theoretically, we show that this can occur if HNCO is both in interaction with...
The structure and energy of the 1:1 complexes between isocyanic acid (HNCO) and H 2 O are investigated using FTIR matrix isolation spectroscopy and quantum calculations at the MP2/6-31G(d,p) level. Calculations yield two stable complexes. The first and most stable one (ΔE=23.3 kJ/mol) corresponds a form which involves a hydrogen bond between the acid hydrogen of HNCO and the oxygen of water...
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