A1 Journal article (refereed)
Structure and IR Spectroscopic Properties of HNCO Complexes with SO2 Isolated in Solid Argon (2021)

Krupa, J., Wierzejewska, M., & Lundell, J. (2021). Structure and IR Spectroscopic Properties of HNCO Complexes with SO2 Isolated in Solid Argon. Molecules, 26(21), Article 6441. https://doi.org/10.3390/molecules26216441

JYU authors or editors

Publication details

All authors or editors: Krupa, Justyna; Wierzejewska, Maria; Lundell, Jan

Journal or series: Molecules

eISSN: 1420-3049

Publication year: 2021

Publication date: 25/10/2021

Volume: 26

Issue number: 21

Article number: 6441

Publisher: MDPI AG

Publication country: Switzerland

Publication language: English

DOI: https://doi.org/10.3390/molecules26216441

Publication open access: Openly available

Publication channel open access: Open Access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/78419

Abstract

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.

Keywords: chemical bonds; hydrogen bonds; spectroscopy; computational chemistry

Free keywords: hydrogen bond; van der Waals interaction; Matrix isolation; vibrational spectroscopy; computational chemistry

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Ministry reporting: Yes

Reporting Year: 2021

JUFO rating: 1