Liquid-jet photoemission spectroscopy as a structural tool: site-specific acid-base chemistry of vitamin C

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F24%3A43931074" target="_blank" >RIV/60461373:22340/24:43931074 - isvavai.cz</a>

Result on the web

<a href="https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01521e" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01521e</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d4cp01521e" target="_blank" >10.1039/d4cp01521e</a>

Result language

angličtina

Original language name

Liquid-jet photoemission spectroscopy as a structural tool: site-specific acid-base chemistry of vitamin C

Original language description

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. Liquid-jet photoemission spectroscopy directly probes specific molecular structure of solutes.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2024

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

26

Issue of the periodical within the volume

29

Country of publishing house

GB - UNITED KINGDOM

Number of pages

12

Pages from-to

19673-19684

UT code for WoS article

001261898700001

EID of the result in the Scopus database

2-s2.0-85197562088