dc.contributor.author | Ahokas, Jussi | |
dc.contributor.author | Kosendiak, Iwona | |
dc.contributor.author | Krupa, Justyna | |
dc.contributor.author | Lundell, Jan | |
dc.contributor.author | Wierzejewska, Maria | |
dc.date.accessioned | 2018-03-22T10:51:35Z | |
dc.date.available | 2020-07-05T21:35:11Z | |
dc.date.issued | 2018 | |
dc.identifier.citation | Ahokas, 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.other | CONVID_27936164 | |
dc.identifier.other | TUTKAID_76996 | |
dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/57388 | |
dc.description.abstract | Glycolic 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.language | eng | |
dc.language.iso | eng | |
dc.publisher | Elsevier | |
dc.relation.ispartofseries | Journal of Molecular Structure | |
dc.subject.other | infrared spectra | |
dc.subject.other | MP2 | |
dc.subject.other | DFT | |
dc.title | FTIR matrix isolation and theoretical studies of glycolic acid dimers | |
dc.type | article | |
dc.identifier.urn | URN:NBN:fi:jyu-201803201780 | |
dc.contributor.laitos | Kemian laitos | fi |
dc.contributor.laitos | Department of Chemistry | en |
dc.contributor.oppiaine | Fysikaalinen kemia | fi |
dc.contributor.oppiaine | Kemia | fi |
dc.contributor.oppiaine | Nanoscience Center | fi |
dc.contributor.oppiaine | Physical Chemistry | en |
dc.contributor.oppiaine | Chemistry | en |
dc.contributor.oppiaine | Nanoscience Center | en |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
dc.date.updated | 2018-03-20T13:15:09Z | |
dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
dc.description.reviewstatus | peerReviewed | |
dc.format.pagerange | 294-299 | |
dc.relation.issn | 0022-2860 | |
dc.relation.numberinseries | 0 | |
dc.relation.volume | 1163 | |
dc.type.version | acceptedVersion | |
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.accesslevel | openAccess | fi |
dc.relation.grantnumber | 286844 | |
dc.subject.yso | vetysidokset | |
dc.subject.yso | argon | |
dc.subject.yso | eristys (eristäminen muista) | |
dc.subject.yso | hapot | |
dc.subject.yso | glykoli | |
dc.subject.yso | vety | |
dc.subject.yso | spektrit | |
dc.subject.yso | kemia | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p38131 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p14683 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p28486 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p6514 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p1023 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p16151 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p6086 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p1801 | |
dc.relation.doi | 10.1016/j.molstruc.2018.03.019 | |
dc.relation.funder | Suomen Akatemia | fi |
dc.relation.funder | Research Council of Finland | en |
jyx.fundingprogram | Akatemiahanke, SA | fi |
jyx.fundingprogram | Academy Project, AoF | en |
jyx.fundinginformation | The 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.okm | A1 | |