FTIR spectroscopy was combined with the matrix isolation technique and quantum chemical calculations with the aim of studying complexes of isocyanic acid with sulfur dioxide. The structures of the HNCO⋯SO complexes of 1:1, 1:2 and 2:1 stoichiometry were optimized at the MP2, B3LYPD3, B2PLYPD3 levels of theory with the 6-311++G(3df,3pd) basis set. Five stable 1:1 HNCO⋯SO complexes were found. Three of them contain a weak N-H⋯O hydrogen bond, whereas two other structures are stabilized by van der Waals interactions. The analysis of the HNCO/SO/Ar spectra after deposition indicates that mostly the 1:1 hydrogen-bonded complexes are present in argon matrices, with a small amount of the van der Waals structures. Upon annealing, complexes of the 1:2 stoichiometry were detected, as well.
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| http://dx.doi.org/10.3390/molecules26216441 | DOI Listing |
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