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Infrared Spectra of Deprotonated Dicarboxylic Acids : IRMPD Spectroscopy and Empirical Valence‐Bond Modeling (ChemPhysChem)


Infrared Spectra of Deprotonated Dicarboxylic Acids : IRMPD Spectroscopy and Empirical Valence‐Bond Modeling (ChemPhysChem)

Carine Clavaguéra et collaborateurs ont publié un article dans ChemPhysChem qui fera l’objet de la couverture du numéro de juin 2019.

"Infrared Spectra of Deprotonated Dicarboxylic Acids : IRMPD Spectroscopy and Empirical Valence‐Bond Modeling"

The Cover Feature illustrates dynamical proton sharing between the two carboxylic ends of a dicarboxylic acid. This model was confirmed through calculations combining the many‐body polarizable AMOEBA force field with a two‐state empirical valence‐bond (EVB) model.

Lire l’article dans ChemPhysChem