From Gas to Solution: The Changing Neutral Structure of Proline upon Solvation Article Swipe
Bruno Credidio
,
Stephan Thürmer
,
Dominik Stemer
,
Michele Pugini
,
Florian Trinter
,
Jakub Vokrouhlický
,
Petr Slavı́ček
,
Bernd Winter
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpca.4c05628
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpca.4c05628
Liquid-jet photoelectron spectroscopy (LJ-PES) and electronic-structure theory were employed to investigate the chemical and structural properties of the amino acid l-proline in aqueous solution for its three ionized states (protonated, zwitterionic, and deprotonated). This is the first PES study of this amino acid in its biologically relevant environment. Proline's structure in the aqueous phase under neutral conditions is zwitterionic, distinctly different from the nonionic neutral form in the gas phase. By analyzing the carbon 1s and nitrogen 1s core levels as well as the valence spectra of aqueous-phase proline, we found that the electronic structure is dominated by the protonation state of each constituent molecular site (the carboxyl and amine groups) with small yet noticeable interference across the molecule. The site-specific nature of the core-level spectra enables the probing of individual molecular constituents. The valence photoelectron spectra are more difficult to interpret because of the overlapping signals of proline with the solvent and pH-adjusting agents (HCl and NaOH). Yet, we are able to reveal subtle effects of specific (hydrogen-bonding) interaction with the solvent on the electronic structure. We also demonstrate that the relevant conformational space is much smaller for aqueous-phase proline than for its gas-phase analogue. This study suggests that caution must be taken when comparing photoelectron spectra for gaseous- and aqueous-phase molecules, particularly if those molecules are readily protonated/deprotonated in solution.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jpca.4c05628
- OA Status
- hybrid
- Cited By
- 3
- References
- 51
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4404307830
All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W4404307830Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.jpca.4c05628Digital Object Identifier
- Title
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From Gas to Solution: The Changing Neutral Structure of Proline upon SolvationWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
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2024Year of publication
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2024-11-13Full publication date if available
- Authors
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Bruno Credidio, Stephan Thürmer, Dominik Stemer, Michele Pugini, Florian Trinter, Jakub Vokrouhlický, Petr Slavı́ček, Bernd WinterList of authors in order
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https://doi.org/10.1021/acs.jpca.4c05628Publisher landing page
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YesWhether a free full text is available
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hybridOpen access status per OpenAlex
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https://doi.org/10.1021/acs.jpca.4c05628Direct OA link when available
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Solvation, Chemical physics, Chemistry, Proline, Molecule, Organic chemistry, Biochemistry, Amino acidTop concepts (fields/topics) attached by OpenAlex
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3Total citation count in OpenAlex
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2025: 3Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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