dc.contributor.author | Krupa, Justyna | |
dc.contributor.author | Wierzejewska, Maria | |
dc.contributor.author | Lundell, Jan | |
dc.date.accessioned | 2021-10-29T05:24:46Z | |
dc.date.available | 2021-10-29T05:24:46Z | |
dc.date.issued | 2021 | |
dc.identifier.citation | Krupa, J., Wierzejewska, M., & Lundell, J. (2021). Structure and IR Spectroscopic Properties of HNCO Complexes with SO2 Isolated in Solid Argon. <i>Molecules</i>, <i>26</i>(21), Article 6441. <a href="https://doi.org/10.3390/molecules26216441" target="_blank">https://doi.org/10.3390/molecules26216441</a> | |
dc.identifier.other | CONVID_101647457 | |
dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/78419 | |
dc.description.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. | en |
dc.format.mimetype | application/pdf | |
dc.language.iso | eng | |
dc.publisher | MDPI AG | |
dc.relation.ispartofseries | Molecules | |
dc.rights | CC BY 4.0 | |
dc.subject.other | hydrogen bond | |
dc.subject.other | van der Waals interaction | |
dc.subject.other | Matrix isolation | |
dc.subject.other | vibrational spectroscopy | |
dc.subject.other | computational chemistry | |
dc.title | Structure and IR Spectroscopic Properties of HNCO Complexes with SO2 Isolated in Solid Argon | |
dc.type | article | |
dc.identifier.urn | URN:NBN:fi:jyu-202110295447 | |
dc.contributor.laitos | Kemian laitos | fi |
dc.contributor.laitos | Department of Chemistry | en |
dc.contributor.oppiaine | Kemia | fi |
dc.contributor.oppiaine | Kemian opetus | fi |
dc.contributor.oppiaine | Resurssiviisausyhteisö | fi |
dc.contributor.oppiaine | Chemistry | en |
dc.contributor.oppiaine | Chemistry Education | en |
dc.contributor.oppiaine | School of Resource Wisdom | en |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
dc.description.reviewstatus | peerReviewed | |
dc.relation.issn | 1420-3049 | |
dc.relation.numberinseries | 21 | |
dc.relation.volume | 26 | |
dc.type.version | publishedVersion | |
dc.rights.copyright | © 2021 by the authors.
Licensee MDPI, Basel, Switzerland. | |
dc.rights.accesslevel | openAccess | fi |
dc.relation.grantnumber | 332023 | |
dc.subject.yso | vetysidokset | |
dc.subject.yso | laskennallinen kemia | |
dc.subject.yso | spektroskopia | |
dc.subject.yso | kemialliset sidokset | |
dc.format.content | fulltext | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p38131 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p23053 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p10176 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p10130 | |
dc.rights.url | https://creativecommons.org/licenses/by/4.0/ | |
dc.relation.doi | 10.3390/molecules26216441 | |
dc.relation.funder | Research Council of Finland | en |
dc.relation.funder | Suomen Akatemia | fi |
jyx.fundingprogram | Academy Project, AoF | en |
jyx.fundingprogram | Akatemiahanke, SA | fi |
jyx.fundinginformation | This research was funded by the Academy of Finland, grant number 332023, for the work performed at the University of Jyväskylä. | |
dc.type.okm | A1 | |