6533b824fe1ef96bd1280855
RESEARCH PRODUCT
false
subject
Pharmaceutical Sciencechemistry.chemical_elementInfrared spectroscopy010402 general chemistry01 natural sciencesAnalytical Chemistrysymbols.namesakechemistry.chemical_compound0103 physical sciencesDrug DiscoveryPhysical and Theoretical ChemistryBasis setArgon010304 chemical physicsHydrogen bondOrganic ChemistryMatrix isolationIsocyanic acid0104 chemical scienceschemistryChemistry (miscellaneous)symbolsMolecular MedicinePhysical chemistryvan der Waals forceStoichiometrydescription
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⋯SO2 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⋯SO2 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/SO2/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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-10-25 | Molecules |