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Ab initio simulations of complementary K-edges and solvatization effects for detection of proton transfer in aqueous 2-thiopyridone
Stockholm University, Faculty of Science, Department of Physics.
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Number of Authors: 52019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 151, no 11, article id 114117Article in journal (Refereed) Published
Abstract [en]

The nitrogen and sulfur K-edge X-ray absorption spectra of aqueous 2-thiopyridone, a model system for excited-state proton transfer in several recent time-resolved measurements, have been simulated from ab initio molecular dynamics. Spectral signatures of the local intra- and inter-molecular structure are identified and rationalized, which facilitates experimental interpretation and optimization. In particular, comparison of aqueous and gas phase spectrum simulations assesses the previously unquantified solvatization effects, where hydrogen bonding is found to yield solvatochromatic shifts up to nearly 1 eV of the main peak positions. Thereby, while each K-edge can still decisively determine the local protonation of its core-excited site, only their combined, complementary fingerprints allow separating all of the three relevant molecular forms, giving a complete picture of the proton transfer.

Place, publisher, year, edition, pages
2019. Vol. 151, no 11, article id 114117
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Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-175063DOI: 10.1063/1.5109840ISI: 000487317400033PubMedID: 31542028OAI: oai:DiVA.org:su-175063DiVA, id: diva2:1367994
Available from: 2019-11-05 Created: 2019-11-05 Last updated: 2019-11-05Bibliographically approved

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Norell, JesperOdelius, Michael
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