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Solvent interactions and specifically hydration are of utmost importance inchemical and biochemical systems. Model systems enable us to unravel themicroscopic details of these interactions. Here, we clearly unraveled aspecific hydrogen-bonding motif of the prototypical biomolecular building blockindole (C8H7N), the chromophore of tryptophan, in water: The system exhibits astrong localized N-H...OH2 hydrogen bond, but otherwise unstructuredinteractions of the molecule with the solvent. This surprising segmentation ofthe solvent interaction was obtained from a combined experimental andtheoretical investigation of the electronic structure of indole in aqueoussolution. We recorded the complete x-ray photoemission and Auger spectrum ofaqueous-phase indole and quantitatively explained all peaks with the aid ofextensive ab initio modeling. The combination of the maximum-overlap methodwith the non-equilibrium polarizable-continuum model was demonstrated as anefficient and accurate technique for a modeling of both the valence and corephotoemission spectra. A two-hole electron-population analysis shows aquantitative theoretical description of Auger spectra. Especially thecore-electron binding energies for nitrogen and carbon demonstrated thedistinct specific interaction of the one hydrogen-bound water molecule with theN-H group and the otherwise unspecific solvent interactions. The valencephotoemission data provided the reorganization energy of aqueous-phase indoleassociated with its ionization, which we could directly connect to iselectrochemical redox potential.

Specific versus non-specific solvent interactions of a biomolecule in water