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Interdependent Electronic Structure, Protonation, and Solvatization of Aqueous 2-Thiopyridone
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0002-7023-2486
Number of Authors: 32019 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 123, no 26, p. 5555-5567Article in journal (Refereed) Published
Abstract [en]

2-Thiopyridone (2-TP), a common model system for excited-state proton transfer, has been simulated in aqueous solution with ab initio molecular dynamics. The interplay of electronic structure, protonation, and solvatization is investigated by comparison of three differently protonated molecular forms and between the lowest singlet and triplet electronic states. An interdependence clearly manifests in the mixed-character T-1 state for the 2-TP form, systematic structural distortions of the 2-mercaptopyridine (2-MP) form, and photobase protolysis of the 2-TP- form, in the aqueous phase. In comparison, simplified continuum models for the solvatization are found to be significantly inaccurate for several of the species. To facilitate future computational studies, we therefore present a minimal representative solvatization complex for each stable form and electronic state. Our findings demonstrate the importance of explicit solvatization of the compound and sets the studies. stage for including it also in future studies.

Place, publisher, year, edition, pages
2019. Vol. 123, no 26, p. 5555-5567
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-171766DOI: 10.1021/acs.jpcb.9b03084ISI: 000474796300018PubMedID: 31244103OAI: oai:DiVA.org:su-171766DiVA, id: diva2:1346577
Available from: 2019-08-28 Created: 2019-08-28 Last updated: 2019-08-28Bibliographically approved

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Norell, JesperLjungdahl, AntonOdelius, Michael
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