Molecular spectroscopy of aqueous solutions: a theoretical perspective. (3rd August 2020)

• Record Type: Journal Article
• Authors: Giovannini, Tommaso; Egidi, Franco; Cappelli, Chiara
• Is Part Of: Chemical Society reviews. Volume 49:Number 16(2020)
• Page Start: 5664
• Page End: 5677
• Publication Date: 2020-08-03
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c9cs00464e
• Languages: English
• ISSNs: 0306-0012

Abstract

Abstract : We review a mixed quantum-classical theoretical model and computational technique designed to accurately reproduce spectral signals of aqueous systems and provide a rationalization for the underlying physics. Abstract : Computational spectroscopy is an invaluable tool to both accurately reproduce the spectra of molecular systems and provide a rationalization for the underlying physics. However, the inherent difficulty to accurately model systems in aqueous solutions, owing to water's high polarity and ability to form hydrogen bonds, has severely hampered the development of the field. In this tutorial review we present a technique developed and tested in recent years based on a fully atomistic and polarizable classical modeling of water coupled with a quantum mechanical description of the solute. Thanks to its unparalleled accuracy and versatility, this method can change the perspective of computational and experimental chemists alike.