A1 Journal article (refereed)
FTIR matrix isolation and theoretical studies of glycolic acid dimers (2018)


Ahokas, J., Kosendiak, I., Krupa, J., Lundell, J., & Wierzejewska, M. (2018). FTIR matrix isolation and theoretical studies of glycolic acid dimers. Journal of Molecular Structure, 1163, 294-299. https://doi.org/10.1016/j.molstruc.2018.03.019


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Publication details

All authors or editorsAhokas, Jussi; Kosendiak, Iwona; Krupa, Justyna; Lundell, Jan; Wierzejewska, Maria

Journal or seriesJournal of Molecular Structure

ISSN0022-2860

eISSN1872-8014

Publication year2018

Volume1163

Issue number0

Pages range294-299

PublisherElsevier

Place of PublicationAmsterdam

Publication countryNetherlands

Publication languageEnglish

DOIhttps://doi.org/10.1016/j.molstruc.2018.03.019

Publication open accessNot open

Publication channel open access

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/57388


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.


Keywordsglycolargonchemistryacidshydrogenspectraisolationhydrogen bonds

Free keywordsinfrared spectra; MP2; DFT


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Ministry reportingYes

Reporting Year2018

JUFO rating1


Last updated on 2024-08-01 at 18:55