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Molecular structures and protonation state of 2-Mercaptopyridine in aqueous solution
- The speciation of 2-Mercaptopyridine in aqueous solution has been investigated with nitrogen 1s Near Edge X-ray Absorption Fine Structure spectroscopy and time dependent Density Functional Theory. The prevalence of distinct species as a function of the solvent basicity is established. No indications of dimerization towards high concentrations are found. The determination of different molecular structures of 2-Mercaptopyridine in aqueous solution is put into the context of proton-transfer in keto-enol and thione-thiol tautomerisms. (C) 2016 The Authors. Published by Elsevier B.V.
Author details: | Sebastian EckertORCiDGND, P. S. Miedema, W. Quevedo, Mattis FondellORCiD, Martin BeyeORCiDGND, Annette PietzschORCiD, M. Ross, M. Khalil, Alexander FöhlischORCiDGND |
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DOI: | https://doi.org/10.1016/j.cplett.2016.01.050 |
ISSN: | 0009-2614 |
ISSN: | 1873-4448 |
Title of parent work (English): | Chemical physics letters |
Publisher: | Elsevier |
Place of publishing: | Amsterdam |
Publication type: | Article |
Language: | English |
Year of first publication: | 2016 |
Publication year: | 2016 |
Release date: | 2020/03/22 |
Volume: | 647 |
Number of pages: | 4 |
First page: | 103 |
Last Page: | 106 |
Funding institution: | European Research Council; Volkswagen-Stiftung; David and Lucile |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
Peer review: | Referiert |
External remark: | Zweitveröffentlichung in der Schriftenreihe Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe ; 953 |