Jump to main content
Jump to site search

Issue 40, 2020
Previous Article Next Article

Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

Author affiliations

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

Back to tab navigation

Article information


Submitted
29 Jul 2020
Accepted
28 Sep 2020
First published
28 Sep 2020

Phys. Chem. Chem. Phys., 2020,22, 22864-22879
Article type
Perspective

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

Social activity

Search articles by author

Spotlight

Advertisements