Issue 40, 2020

Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

Abstract

Chiroptical properties and spectroscopies are valuable tools to study chiral molecules and assign absolute configurations. The spectra that result from chiroptical measurements may be very rich and complex, and hide much of their information content. For this reason, the interplay between experiments and calculations is especially useful, provided that all relevant physico-chemical interactions that are present in the experimental sample are accurately modelled. The inherent difficulty associated to the calculation of chiral signals of systems in aqueous solutions requires the development of specific tools, able to account for the peculiarities of water–solute interactions, and especially its ability to form hydrogen bonds. In this perspective we discuss a multiscale approach, which we have developed and challenged to model the most used chiroptical techniques.

Graphical abstract: Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

Article information

Article type
Perspective
Submitted
29 juil. 2020
Accepted
28 sept. 2020
First published
28 sept. 2020

Phys. Chem. Chem. Phys., 2020,22, 22864-22879

Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

T. Giovannini, F. Egidi and C. Cappelli, Phys. Chem. Chem. Phys., 2020, 22, 22864 DOI: 10.1039/D0CP04027D

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