Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution

By employing state-of-the-art QM/MM methods combined with synchrotron–based UV Resonance Raman spectroscopy, a protocol is proposed to interpret and reliably predict Resonance Raman spectra for amide systems in water.

Due to the complexity of information that is hidden behind Resonance Raman spectral patterns (especially for aqueous systems), their interpretation benefits from the coupling with reliable theoretical simulations. We report here a joined experimental and computational study of Raman and Resonance Raman spectra of amides in aqueous solution that demonstrates 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.
Given the success of the combination of theory and experiment in reproducing RR spectra of simple amides, the next step is to study more complex amino acids and peptides, which are essential building blocks of biological systems, and whose natural environment is water.

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J. Mol. Liq. 117841  (2021) 
Ultima modifica il Giovedì, 18 Novembre 2021 16:56