Ab-Initio Computation of NMR Parameters for the Study of Selected Polymer Structural Fragments (Q05)

• Subject Area: Experimental and Theoretical Physics of Polymers
• Term: from 2016 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 259079535

Aim of the project is the quantum chemical computation of NMR parameters for the interpretation of experimental data in the area of structure determination of metallopolymers, two- and three-dimensional polymers and polymer folding, metal organic and covalent organic frameworks (MOFs, COFs) as well as lanthanoide compounds. The computational approach shall be extended to deal with solvent effects and to account for relativistic effects by means of effective core potentials. Moreover, the approach shall be developed further towards the computation of NMR parameters of paramagnetic, that is, open-shell systems.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1176: Molekulare Strukturierung weicher Materie
• Applicant Institution: Karlsruher Institut für Technologie
• Project Heads: Professor Dr. Willem M. Klopper; Professor Dr. Florian Weigend