ABSTRACT
To make use of chiroptical spectra for deducing the molecular structural information, a connection between the experimentally measured spectra and structure is needed. This connection is provided by the theoretical models describing the chiroptical phenomena. These theoretical models may arise from fundamentally rigorous principles or approximate concepts. Therefore, spectra can be predicted for a given molecular structure at different levels of approximations and reliability. In this process, one may choose to adopt one or more of three different approaches: (a) spectral predictions using modern quantum chemical theories, (b) spectral predictions using approximate models, and (c) extending the known spectra-structure correlations to unknown structures. The latter approach is more suitable for spectral interpretations rather than for predictions, and therefore, spectra-structure correlations are discussed in Chapter 10. The predictions of chiroptical spectra using quantum chemical methods and approximate models are discussed in this chapter.
