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dc.contributor.authorAhokas, Jussi
dc.contributor.authorKosendiak, Iwona
dc.contributor.authorKrupa, Justyna
dc.contributor.authorLundell, Jan
dc.contributor.authorWierzejewska, Maria
dc.date.accessioned2018-03-22T10:51:35Z
dc.date.available2020-07-05T21:35:11Z
dc.date.issued2018
dc.identifier.citationAhokas, J., Kosendiak, I., Krupa, J., Lundell, J., & Wierzejewska, M. (2018). FTIR matrix isolation and theoretical studies of glycolic acid dimers. <i>Journal of Molecular Structure</i>, <i>1163</i>, 294-299. <a href="https://doi.org/10.1016/j.molstruc.2018.03.019" target="_blank">https://doi.org/10.1016/j.molstruc.2018.03.019</a>
dc.identifier.otherCONVID_27936164
dc.identifier.otherTUTKAID_76996
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/57388
dc.description.abstractGlycolic acid (GA) dimers were studied in low temperature argon matrices by means of FTIR spectroscopy. Experimentally, the dimers were produced when monomeric glycolic acid molecules were thermally mobilized upon annealing of argon matrices at 25–35 K. The experimental spectra observed upon annealing indicate the presence of three different dimer structures. Computationally, MP2 and DFT calculations were used to study the potential dimer species in order to scrutinize the possible dimer structures, their energetics and their spectral features. Altogether 27 local minima were found for dimer structures for the three lowest conformers of glycolic acid considered based on previous studies on glycolic monomer in argon matrices. Comparing the computational and the experimental spectra especially in the O–H and C=O stretching regions it was possible to assign the experimental observations to the three most stable dimer species.en
dc.languageeng
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofseriesJournal of Molecular Structure
dc.subject.otherinfrared spectra
dc.subject.otherMP2
dc.subject.otherDFT
dc.titleFTIR matrix isolation and theoretical studies of glycolic acid dimers
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201803201780
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiaineKemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiainePhysical Chemistryen
dc.contributor.oppiaineChemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2018-03-20T13:15:09Z
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange294-299
dc.relation.issn0022-2860
dc.relation.numberinseries0
dc.relation.volume1163
dc.type.versionacceptedVersion
dc.rights.copyright© 2018 Elsevier B.V. This is a final draft version of an article whose final and definitive form has been published by Elsevier B.V. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber286844
dc.subject.ysovetysidokset
dc.subject.ysoargon
dc.subject.ysoeristys (eristäminen muista)
dc.subject.ysohapot
dc.subject.ysoglykoli
dc.subject.ysovety
dc.subject.ysospektrit
dc.subject.ysokemia
jyx.subject.urihttp://www.yso.fi/onto/yso/p38131
jyx.subject.urihttp://www.yso.fi/onto/yso/p14683
jyx.subject.urihttp://www.yso.fi/onto/yso/p28486
jyx.subject.urihttp://www.yso.fi/onto/yso/p6514
jyx.subject.urihttp://www.yso.fi/onto/yso/p1023
jyx.subject.urihttp://www.yso.fi/onto/yso/p16151
jyx.subject.urihttp://www.yso.fi/onto/yso/p6086
jyx.subject.urihttp://www.yso.fi/onto/yso/p1801
dc.relation.doi10.1016/j.molstruc.2018.03.019
dc.relation.funderSuomen Akatemiafi
dc.relation.funderResearch Council of Finlanden
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramAcademy Project, AoFen
jyx.fundinginformationThe research was supported by the National Science Centre Project No. 2013/11/B/ST4/00500 (at UWr) and Academy of Finland Project No. 286844 (at JYU). J. A. gratefully acknowledges the research period system and the mobility funding of the University of Jyväskylä. A grant of computer time from the Wrocław Center for Networking and Supercomputing is gratefully acknowledged.
dc.type.okmA1


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