Computational Study of NMR Shielding Constants

Abstract: Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable structural tool in the modern analytical arsenal of chemists and structural biologists. The present thesis is a computational study of the NMR shift constants in a number of chemical systems of interest, using both static and dynamic approaches via Density Functional Theory, to predict, confirm the presence of transient species, and/or explain ambiguous signals in the NMR spectra. Special attention was put on cases where there are strong interactions between the solvent and the molecule studied. In addition, this thesis addresses other methodological issues that influence the quality of the calculated NMR chemical shifts such as the level of theory, the explicit inclusion of solvent molecules, the choice of the reference molecule, as well as the relativistic effects for heavy element compounds

Title: “Computational Study of Nuclear Magnetic Resonance Shielding Constants”

Director: Swart, Marcel
Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Defense date: 2017-11-17