Structural and spectroscopic properties of complexes formed between HNCS and SO 2 in low temperature matrices

Structure and IR Spectroscopic Properties of HNCO Complexes with SO2 Isolated in Solid Argon

“…It is worth noting that the relative Gibbs free energy values favor, at all three levels of theory, the hydrogen-bonded species and, in consequence, their estimated gas phase abundance is much higher than those of the van der Waals complexes. It is also worth noting that the optimized structures of the HNCO• • • SO 2 complex with three hydrogen-bonded and two van der Waals species are very similar to those reported for HNCS• • • SO 2 interaction [38]. According to the calculation methods used, six and ten minima are present for 1:2 and 2:1 complexes, respectively.…”

“…In turn, as it comes to the δNH deformation mode, it has been suggested to give rise to a very broad absorption and was not observed in the spectra of HNCS• • • SO 2 in solid argon [38]. It is probably that a similar situation is true for the HNCO• • • SO 2 complex, since the δNH mode could not be localized in the present spectra.…”

“…To support the analysis of the experimental data, computational studies for the 1:1, 1:2 and 2:1 complexes formed between HNCO and SO 2 were carried out using the Gaussian16 program package [61]. The initial geometry of the 1:1complexes was based on that found for the HNCS• • • SO 2 structures [38]. The 1:2 and 2:1 complexes were obtained from the geometry optimized for the 1:1 HNCO• • • SO 2 species by adding the HNCO or SO 2 subunit.…”

“…It is emitted to the atmosphere from a variety of sources [35,36]. Weak molecular complexes containing SO 2 have received considerable attention since they are considered to affect the mechanism of its oxidation [37][38][39][40][41][42]. Due to the negative impact of sulfur dioxide on human health, various methods have been developed for its capture [43].…”

Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. I. Structures and Thermal Effects

“…From this point of view, the low temperature matrix isolation technique coupled with different spectroscopic methods is a very useful technique to trap and to study weakly bound complexes [6,7]. Recently, it was demonstrated that matrix isolation technique connected with computational studies is a powerful approach to study hydrogen bonds and other intermolecular interactions in complexes involving atmospheric constituents or species related to tropospheric IR-induced chemistry [8,9,10,11,12,13,14].…”