In this article, the most advanced extensions of solvation models to chiroptical properties of solvated systems will be reviewed. The main aspects determining the complex phenomenon of solvation will be first discussed in terms of the physical interactions beyond them and successively translated in a computational language introducing the specific models. A particular attention will be devoted to the family of solvation models which couple a quantum-mechanical description of the molecular solute and a continuum description of the solvent. The theoretical analysis will be supported with examples of applications showing the potentialities of the models and their accuracy in capturing the essence of solvent effects on optically active molecules.

Modeling Solvent Effects on Chiroptical Properties

CAPPELLI, Chiara;
2011

Abstract

In this article, the most advanced extensions of solvation models to chiroptical properties of solvated systems will be reviewed. The main aspects determining the complex phenomenon of solvation will be first discussed in terms of the physical interactions beyond them and successively translated in a computational language introducing the specific models. A particular attention will be devoted to the family of solvation models which couple a quantum-mechanical description of the molecular solute and a continuum description of the solvent. The theoretical analysis will be supported with examples of applications showing the potentialities of the models and their accuracy in capturing the essence of solvent effects on optically active molecules.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/59347
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