FTIR matrix isolation and theoretical studies of glycolic acid dimers
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
Published inJournal of Molecular Structure
© 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.
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.
Publication in research information system
MetadataShow full item record
Related funder(s)Academy of Finland
Funding program(s)Academy Project, AoF
Additional information about fundingThe 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.
Showing items with similar title or keywords.
Electron spectra in forbidden β decays and the quenching of the weak axial-vector coupling constant gA Kostensalo, Joel; Haaranen, Mikko; Suhonen, Jouni (American Physical Society, 2017)Evolution of the electron spectra with the effective value of the weak axial-vector coupling constant gA was followed for 26 first-, second-, third-, fourth- and fifth-forbidden β− decays of odd-A nuclei by calculating the ...
Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. I : Structures and Thermal Effects Kosendiak, Iwona; Ahokas, Jussi M.E.; Krupa, Justyna; Lundell, Jan; Wierzejewska, Maria (MDPI, 2019)Molecular complexes between glycolic acid and nitrogen were studied in a low-temperature argon matrix with FTIR spectroscopy, and supported by MP2 and BLYPD3 calculations. The calculations indicate 11 and 10 stable complex ...
Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. II : Vibrational Overtone Excitations Kosendiak, Iwona; Ahokas, Jussi M.E.; Krupa, Justyna; Lundell, Jan; Wierzejewska, Maria (MDPI, 2019)Structural changes of glycolic acid (GA) complex with nitrogen induced by selective overtone excitation of the νOH mode were followed in argon matrices using FTIR spectroscopy. For the most stable SSC1 complex present in ...
Krupa, Justyna; Wierzejewska, Maria; Lundell, Jan (MDPI AG, 2023)Homoaggregates of isocyanic acid (HNCO) were studied using FTIR spectroscopy combined with a low-temperature matrix isolation technique and quantum chemical calculations. Computationally, the structures of the HNCO dimers ...
Hakulinen, Liisa (2021)Tutkielmassani selvitän, millaisia etätyöntekijöiden yksinäisyyskokemuksia mediassa tuotiin ilmi koronavuonna 2020. Etätyönteko lisääntyi räjähdysmäisesti koronapandemian aiheuttamien rajoitusten vuoksi, ja osa työntekijöistä ...