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.

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

Gómez, Sara;Egidi, Franco;Puglisi, Alessandra;Giovannini, Tommaso;Cappelli, Chiara
2021

Abstract

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.
Settore CHIM/02 - Chimica Fisica
Amides; Fluctuating charges; NMA; QM/MM; UV Resonance Raman;
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/107446
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