Unlocking the power of resonance Raman spectroscopy: The case of amides in aqueous solution

We report a joined experimental and computational study of Raman and Resonance Raman spectra of amides in aqueous solution. By employing state-of-the-art QM/MM methods combined with synchrotron-based UV Resonance Raman spectroscopy, we propose a protocol to interpret and reliably predict Resonance Raman spectra for amide systems in water, which are prototypical system for the peptide bond. We demonstrate that the main experimental spectral features can be correctly reproduced by simultaneously taking into account the dynamical aspects of the solvation phenomenon, specific solute-solvent hydrogen bond interactions and mutual solute-solvent polarization effects. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

We conducted an experimental and computational study on the Raman and Resonance Raman spectra of amides in aqueous solution. By using advanced QM/MM methods and synchrotron-based UV Resonance Raman spectroscopy, we developed a protocol to interpret and predict Resonance Raman spectra for amide systems in water. Our findings demonstrate that the experimental spectral features can be accurately reproduced by considering the dynamic aspects of solvation, specific solute-solvent hydrogen bond interactions, and mutual solute-solvent polarization effects.