Lower degree of dissociation of pyruvic acid at water surfaces than in bulk.
| Autor: | Lesnicki D; Institute of Physics, Johannes Gutenberg University Mainz, Staudingerweg 7, 55099 Mainz, Germany. Marialore.Sulpizi@ruhr-uni-bochum.de., Wank V; University of Vienna, Faculty of Chemistry, Institute of Physical Chemistry, Währinger Straße 42, 1090 Vienna, Austria. ellen.backus@univie.ac.at.; University of Vienna, Vienna Doctoral School in Chemistry (DoSChem), Währinger Straße 42, 1090 Vienna, Austria., Cyran JD; Department of Chemistry and Biochemistry, Baylor University, 76706 Waco, Texas, USA., Backus EHG; University of Vienna, Faculty of Chemistry, Institute of Physical Chemistry, Währinger Straße 42, 1090 Vienna, Austria. ellen.backus@univie.ac.at.; University of Vienna, Vienna Doctoral School in Chemistry (DoSChem), Währinger Straße 42, 1090 Vienna, Austria., Sulpizi M; Institute of Physics, Johannes Gutenberg University Mainz, Staudingerweg 7, 55099 Mainz, Germany. Marialore.Sulpizi@ruhr-uni-bochum.de.; Department of Physics, Ruhr Universität Bochum, 44780 Bochum, Germany. |
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| Jazyk: | angličtina |
| Zdroj: | Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 Jun 08; Vol. 24 (22), pp. 13510-13513. Date of Electronic Publication: 2022 Jun 08. |
| DOI: | 10.1039/d2cp01293f |
| Abstrakt: | Understanding the acid/base behavior of environmentally relevant organic acids is of key relevance for accurate climate modelling. Here we investigate the effect of pH on the (de)protonation state of pyruvic acid at the air-water interface and in bulk by using the analytical techniques surface-specific vibrational sum frequency generation and attenuated total reflection spectroscopy. To provide a molecular interpretation of the observed behavior, simulations are carried out using a free energy perturbation approach in combination with electronic structure-based molecular dynamics. In both the experimental and theoretical results we observe that the protonated form of pyruvic acid is preferred at the air-water interface. The increased proton affinity is the result of the specific microsolvation at the interface. |
| Databáze: | MEDLINE |
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