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
JYU authors or editors
Publication details
All authors or editors: Ahokas, Jussi; Kosendiak, Iwona; Krupa, Justyna; Lundell, Jan; Wierzejewska, Maria
Journal or series: Journal of Molecular Structure
ISSN: 0022-2860
eISSN: 1872-8014
Publication year: 2018
Volume: 1163
Issue number: 0
Pages range: 294-299
Publisher: Elsevier
Place of Publication: Amsterdam
Publication country: Netherlands
Publication language: English
DOI: https://doi.org/10.1016/j.molstruc.2018.03.019
Publication open access: Not 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.
Keywords: glycol; argon; chemistry; acids; hydrogen; spectra; isolation; hydrogen bonds
Free keywords: infrared spectra; MP2; DFT
Contributing organizations
Related projects
- Vibrational excitation induced chemistry
- Lundell, Jan
- Research Council of Finland
Ministry reporting: Yes
Reporting Year: 2018
JUFO rating: 1