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Updated: Feb 6, 2026

Determination of the Gas-phase Acidities of Oligopeptides
Published on: June 24, 2013
Wet Sunscreens in the Gas Phase: Structures of Isolated and Microsolvated Oxybenzone
Sérgio R Domingos1, Melanie Schnell1,2
1Deutsches Elektronen-Synchrotron DESY , Notkestraße 85 , 22607 Hamburg , Germany.
Abstract:
New insights into the structural intricacies of solvated sunscreen compounds are presented. Using high-resolution rotational spectroscopy with supersonic jets and quantum-chemistry calculations, we navigate the conformational space of oxybenzone and oxybenzone-water clusters. We unambiguously assign the global minimum structure, resolving any prevailing ambiguities, and locate the primary hydration sites of the ground-state enol conformer. Two microsolvated molecular models of oxybenzone are validated by rotational spectroscopy of isotopically enriched species. Theoretical predictions based on these models suggest that water influences the ground-state enol-keto energetic constraints and that its effect is biased depending on which water docking-site is at play.
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