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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.

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Metadaten
Author details:Sebastian Oliver EckertORCiDGND, P. S. Miedema, W. Quevedo, Mattis FondellORCiD, Martin BeyeORCiDGND, Annette PietzschORCiD, M. Ross, M. Khalil, Alexander FöhlischORCiDGND
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
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