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

• Applicant: Professor Dr. Martin Kaupp
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 501887637

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