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Updated: Jun 14, 2025
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Experimental and theoretical investigation of hydrogen bonded complexes between glycolic acid and water
Justyna Krupa1, Iwona Kosendiak1, Maria Wierzejewska1
1Faculty of Chemistry, University of Wrocław, Joliot-Curie 14, 50-383 Wrocław, Poland.
Abstract:
Theoretical MP2 and B3LYPD3 calculations, as well as experimental matrix isolation infrared spectroscopy studies, were used to investigate the 1:1 complexes formed between glycolic acid and water. Out of five computationally predicted forms of GA⋯H2O complex the most stable one was detected experimentally in solid argon. This structure is characterized by two intermolecular OH⋯O hydrogen bonds depicting a six-member ring in which water acts both as a proton acceptor and as a proton donor. Two other structures with the alcoholic OH group acting as a proton donor are also tentatively suggested to be present in solid argon.
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