Structure and IR Spectroscopic Properties of HNCO Complexes with SO<sub>2</sub> Isolated in Solid Argon

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<sub>2</sub> complexes of 1:1, 1:2 and 2:1 stoichiometry were optimized at the MP2,...

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Auteurs principaux:	Justyna Krupa, Maria Wierzejewska, Jan Lundell
Format:	article
Langue:	EN
Publié:	MDPI AG 2021
Sujets:	hydrogen bond van der Waals interaction Matrix isolation vibrational spectroscopy computational chemistry Organic chemistry QD241-441
Accès en ligne:	https://doaj.org/article/c5b0cdd3b5c84e1382570e33fb84aeb9
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spelling	oai:doaj.org-article:c5b0cdd3b5c84e1382570e33fb84aeb92021-11-11T18:27:19ZStructure and IR Spectroscopic Properties of HNCO Complexes with SO<sub>2</sub> Isolated in Solid Argon10.3390/molecules262164411420-3049https://doaj.org/article/c5b0cdd3b5c84e1382570e33fb84aeb92021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6441https://doaj.org/toc/1420-3049FTIR 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<sub>2</sub> 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<sub>2</sub> 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<sub>2</sub>/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.Justyna KrupaMaria WierzejewskaJan LundellMDPI AGarticlehydrogen bondvan der Waals interactionMatrix isolationvibrational spectroscopycomputational chemistryOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6441, p 6441 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	hydrogen bond van der Waals interaction Matrix isolation vibrational spectroscopy computational chemistry Organic chemistry QD241-441
spellingShingle	hydrogen bond van der Waals interaction Matrix isolation vibrational spectroscopy computational chemistry Organic chemistry QD241-441 Justyna Krupa Maria Wierzejewska Jan Lundell Structure and IR Spectroscopic Properties of HNCO Complexes with SO<sub>2</sub> Isolated in Solid Argon
description	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<sub>2</sub> 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<sub>2</sub> 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<sub>2</sub>/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.
format	article
author	Justyna Krupa Maria Wierzejewska Jan Lundell
author_facet	Justyna Krupa Maria Wierzejewska Jan Lundell
author_sort	Justyna Krupa
title	Structure and IR Spectroscopic Properties of HNCO Complexes with SO<sub>2</sub> Isolated in Solid Argon
title_short	Structure and IR Spectroscopic Properties of HNCO Complexes with SO<sub>2</sub> Isolated in Solid Argon
title_full	Structure and IR Spectroscopic Properties of HNCO Complexes with SO<sub>2</sub> Isolated in Solid Argon
title_fullStr	Structure and IR Spectroscopic Properties of HNCO Complexes with SO<sub>2</sub> Isolated in Solid Argon
title_full_unstemmed	Structure and IR Spectroscopic Properties of HNCO Complexes with SO<sub>2</sub> Isolated in Solid Argon
title_sort	structure and ir spectroscopic properties of hnco complexes with so<sub>2</sub> isolated in solid argon
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/c5b0cdd3b5c84e1382570e33fb84aeb9
work_keys_str_mv	AT justynakrupa structureandirspectroscopicpropertiesofhncocomplexeswithsosub2subisolatedinsolidargon AT mariawierzejewska structureandirspectroscopicpropertiesofhncocomplexeswithsosub2subisolatedinsolidargon AT janlundell structureandirspectroscopicpropertiesofhncocomplexeswithsosub2subisolatedinsolidargon
_version_	1718431848783151104

Structure and IR Spectroscopic Properties of HNCO Complexes with SO<sub>2</sub> Isolated in Solid Argon

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