Photodetachment of Deprotonated R‐Mandelic Acid: The Role of Proton Delocalization on the Radical Stability - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue ChemPhysChem Année : 2023

Photodetachment of Deprotonated R‐Mandelic Acid: The Role of Proton Delocalization on the Radical Stability

Résumé

The photodetachment and stability of R-Mandelate, the deprotonated form of the RMandelic acid, was investigated by observing the neutral species issued from either simple photodetachment or dissociative photodetachment in a cold anions set-up. RMandalate has the possibility to form an intramolecular ionic hydrogen-bond between adjacent hydroxyl and carboxylate groups. The potential energy surface along the proton transfer (PT) coordinate between both groups (O-…H+…-OCO) features a single local minima, with the proton localized on the O- group (OH…-OCO). However, the structure with the proton localized on the –OCO group (O-…HOCO) is also observed because it falls within the extremity of the vibrational wavefunction of the OH…-OCO isomer along the PT coordinate. The stability of the corresponding radicals, produced upon photodetachment, is strongly dependent on the position of the proton in the anion: the radicals produced from the OH…-OCO isomer decarboxylate without barrier, while the radicals produced from the O-…HOCO isomer are stable.
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Dates et versions

hal-03760249 , version 1 (30-10-2023)

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Franco Molina, Rafael Jara-Toro, Jennifer Noble, Claude Dedonder-Lardeux, Christophe Jouvet, et al.. Photodetachment of Deprotonated R‐Mandelic Acid: The Role of Proton Delocalization on the Radical Stability. ChemPhysChem, 2023, 24 (1), pp.e202200324. ⟨10.1002/cphc.202200324⟩. ⟨hal-03760249⟩

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