30/10/2024, 16:15 at Aula Seminari, Building RM004
By measuring the interaction between light and matter, spectroscopy can reveal the molecular details of a sample's structure, such as its chirality. Spectroscopic observations are the direct manifestation of quantum transitions that occur in the sample stimulated by the light source used in the instrument. For this reason, the interpretation of experimental data is facilitated by the availability of accurate methods that allow for calculating quantum transitions, from which one can simulate spectra. Since its first appearance in chemistry in the ‘90s, Density Functional Theory has evolved into a practical computational technique by which molecular spectra can be simulated and efficiently interpreted. This applies to many vibrational and electronic spectroscopies, including circular dichroism (CD). This tutorial will compactly review the basic workflow for obtaining a simulated CD spectrum, starting from a given chiral molecular structure. The fundamental theoretical background will be discussed to illustrate the adopted computational framework and its application to representative examples.