Development, evaluation, and application of improved DFT methods to predict NMR parameters

In view of the great importance of NMR spectroscopy in wide areas of the natural sciences, the quantum-chemical computation of its parameters gets a fundamental role. Recently suggested approaches to predict complete NMR spectra from first principles suffer so far still from too inaccurate chemical shift predictions for complex molecules. A main goal of this proposal is to develop, implement and evaluate improved DFT methods for this purpose. This holds also for the computation of spin-spin coupling constants. In particular, newly developed hyper-GGA functionals and current-density-functional implementations of meta-GGA functionals shall be evaluated for their potential of predicting accurately NMR spectra of both main-group and transition-metal nuclei as well as a wide variety of electronic-structure situations, encompassing light and heavy atoms. Combined with adequate treatments of conformer/rotamer ensembles and of environmental effects, these improved methods shall be used to compute entire NMR spectra with improved accuracy.

DFG Programme Research Grants

International Connection Norway, Slovakia, United Kingdom

Cooperation Partners Professor Dr. Michael Bühl; Dr. Stanislav Komorovsky; Professor Dr. Kenneth Ruud