Journal Article

PUBDB-2026-01127

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Electron spectroscopy for chemical analysis of liquids

Tomanik, L. (Corresponding author)Extern* ; Trinter, F.Extern* ; Slavicek, P.Extern*XFEL.EU* ; Winter, B. (Corresponding author)Extern*

2026
RSC Cambridge

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Please use a persistent id in citations: doi:10.1039/D5SC09061J  doi:10.3204/PUBDB-2026-01127

Abstract: We present the first comprehensive, internally consistent analysis of core-level chemical shifts for aqueous-phase solutes using Electron Spectroscopy for Chemical Analysis of Liquids (ESCAL). An absolute binding-energy calibration enables high accuracy and cross-molecule comparability. The C 1s spectra of oxygenated aliphatic compounds display functional-group-specific shifts that increase with carbon oxidation state. Although these trends depart from gas- and solid-phase behavior, highlighting solvent and hydration effects, they correlate closely with calculated core-level orbital energies, providing a useful first-order predictor. We further resolve secondary, through-bond shifts over one and two bonds, the magnitudes of which depend sensitively on specific functional-group interactions (notably carboxylic acid and ketone motifs). Such element- and oxidation-state-specific structural information establishes the principles and reference data needed to build a predictive ESCAL database for liquid-phase structural and chemical analysis. The results will be contrasted with NMR studies.

Note: Open Access

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)

Research Program(s):

1. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
2. DFG project G:(GEPRIS)509471550 - Dynamik photoionisations-induzierter Prozesse in laser-präparierten Molekülen in der Gasphase und der wässrigen Phase (509471550) (509471550)
3. AQUACHIRAL - Chiral aqueous-phase chemistry (883759) (883759)
4. FS-Proposal: II-20230689 (II-20230689) (II-20230689)

Experiment(s):

1. PETRA Beamline P04 (PETRA III)

Appears in the scientific report 2026

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Database coverage:
; ; ; ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DOAJ Seal ; Essential Science Indicators ; IF >= 5 ; Index Chemicus ; JCR ; National-Konsortium ; PubMed Central ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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