6533b86ffe1ef96bd12ce712
RESEARCH PRODUCT
FTIR matrix isolation and theoretical studies of glycolic acid dimers
Maria WierzejewskaIwona KosendiakJan LundellJussi AhokasJustyna Krupasubject
kemiaeristysspectraDimerinfrared spectrahapotInfrared spectroscopy02 engineering and technologychemistry010402 general chemistryDFT01 natural sciencesAnalytical ChemistryInorganic Chemistryglycolchemistry.chemical_compoundPhysics::Atomic and Molecular ClustersMoleculePhysics::Chemical Physicsta116Conformational isomerismacidsSpectroscopyGlycolic acidQuantitative Biology::Biomoleculesvetysidokseteristys (eristäminen muista)MP2Hydrogen bondOrganic ChemistryMatrix isolation021001 nanoscience & nanotechnology0104 chemical sciencesspektritMonomerchemistryvetyhydrogenhydrogen bondsglykoliargonPhysical chemistry0210 nano-technologyisolationdescription
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. peerReviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-07-01 | Journal of Molecular Structure |