Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in diluted aqueous solutions. In particular, we exploit a fully polarizable quantum mechanics/molecular mechanics (QM/MM) methodology based on fluctuating charges coupled to molecular dynamics (MD) in order to take int...

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Bibliographic Details
Main Authors: Sara Gómez, Natalia Rojas-Valencia, Tommaso Giovannini, Albeiro Restrepo, Chiara Cappelli
Format: Article
Language:English
Published: MDPI AG 2022-01-01
Series:Molecules
Subjects:
resonance Raman
UV-vis
spectroscopy
NBO
ibuprofen
Online Access:https://www.mdpi.com/1420-3049/27/2/442

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