Repozytorium
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Kolekcje
Inne
Structural and spectroscopic properties of complexes formed between HNCS and SO2 in low temperature matrices.
Autorzy
Rok wydania
2017
Czasopismo
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Numer woluminu
183
Strony
144-149
DOI
10.1016/j.saa.2017.04.049
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Matrix isolation FTIR spectroscopy has been combined with quantum chemical calculations in the aim to characterize complexes of isothiocyanic acid HNCS with SO2. The geometries of the 1:1, 1:2 and 2:1 complexes were optimized at the MP2 and DFT (B3LYPD3) levels of theory with the 6-311++G(3df,3pd) basis set. Five different HNCS ⋯ SO2 structures of the 1:1 stoichiometry were optimized. Three of them involve a weak Nsingle bondH ⋯ O hydrogen bond whereas two other geometries are stabilized by van der Waals interactions of various types. The HNCS/SO2/Ar spectra analysis evidences that at least one of the three hydrogen bonded structure is present after deposition of the matrices whereas the most stable van der Waals HNCS ⋯ SO2 structure as well as complexes of the 1:2 stoichiometry were detected upon annealing.
Słowa kluczowe
DFT/MP2, hydrogen bonds, van der Waals interaction, infrared spectra, matrix isolation
Adres publiczny
http://dx.doi.org/10.1016/j.saa.2017.04.049
Strona internetowa wydawcy
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