Journal Article

PUBDB-2024-05395

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Liquid-jet photoemission spectroscopy as a structural tool: site-specific acid–base chemistry of vitamin C

Tomaník, L. ; Pugini, M. ; Mudryk, K.Extern* ; Thuermer, S.Extern* ; Stemer, D.Extern* ; Credidio, B.Extern* ; Trinter, F. ; Winter, B. (Corresponding author)Extern* ; Slavicek, P. (Corresponding author)Extern*XFEL.EU*

2024
RSC Publ. Cambridge

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Please use a persistent id in citations: doi:10.1039/D4CP01521E  doi:10.3204/PUBDB-2024-05395

Abstract: Liquid-jet photoemission spectroscopy (LJ-PES) directly probes the electronic structure of solutes and solvents. It also emerges as a novel tool to explore chemical structure in aqueous solutions, yet the scope of the approach has to be examined. Here, we present a pH-dependent liquid-jet photoelectron spectroscopic investigation of ascorbic acid (vitamin C). We combine core-level photoelectron spectroscopy and ab initio calculations, allowing us to site-specifically explore the acid–base chemistry of the biomolecule. For the first time, we demonstrate the capability of the method to simultaneously assign two deprotonation sites within the molecule. We show that a large change in chemical shift appears even for atoms distant several bonds from the chemically modified group. Furthermore, we present a highly efficient and accurate computational protocol based on a single structure using the maximum-overlap method for modeling core-level photoelectron spectra in aqueous environments. This work poses a broader question: to what extent can LJ-PES complement established structural techniques such as nuclear magnetic resonance? Answering this question is highly relevant in view of the large number of incorrect molecular structures published.

Note: Open Access

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)
2. PETRA-S (FS-PETRA-S)

Research Program(s):

1. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
2. AQUACHIRAL - Chiral aqueous-phase chemistry (883759) (883759)
3. DFG project 509471550 - Dynamik photoionisations-induzierter Prozesse in laser-präparierten Molekülen in der Gasphase und der wässrigen Phase (509471550) (509471550)

Experiment(s):

1. PETRA Beamline P04 (PETRA III)

Appears in the scientific report 2024

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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