A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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-tekijät tai -toimittajat

Ahokas, Jussi
Lundell, Jan

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Ahokas, Jussi; Kosendiak, Iwona; Krupa, Justyna; Lundell, Jan; Wierzejewska, Maria

Lehti tai sarja: Journal of Molecular Structure

ISSN: 0022-2860

eISSN: 1872-8014

Julkaisuvuosi: 2018

Volyymi: 1163

Lehden numero: 0

Artikkelin sivunumerot: 294-299

Kustantaja: Elsevier

Kustannuspaikka: Amsterdam

Julkaisumaa: Alankomaat

Julkaisun kieli: englanti

DOI: https://doi.org/10.1016/j.molstruc.2018.03.019

Julkaisun avoin saatavuus: Ei avoin

Julkaisukanavan avoin saatavuus:

Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/57388

Tiivistelmä

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 Osingle bondH and Cdouble bondO stretching regions it was possible to assign the experimental observations to the three most stable dimer species.

YSO-asiasanat: glykoli; argon; kemia; hapot; vety; spektrit; eristys (eristäminen muista); vetysidokset