Structure and dynamics of catalytically active species from Residual Dipolar Couplings

Objective

The main goal of chemistry and material science is to create structures, which in turn exhibit specific
functions. One class of functional molecules are catalysts. Although homogeneous catalysts are widely used
in synthetic chemistry, there is very limited knowledge about the relationship between their activity and their
structure and especially dynamics in solution.
Based on a first investigation, in which we showed that only after investigating the structural and dynamic
properties of a photoswitchable organocatalyst using residual dipolar couplings (RDCs), its reactivity could
be understood, it shall be demonstrated within this project, that additional and more accurate structural
information on catalytically active species is accessible from RDCs leading to an improved understanding of
catalysis. This will finally allow rational catalyst design.
The structure in solution and information about solution dynamics is usually obtained from solution state
NMR spectroscopy. In contrast to the short-range structural information obtained from the conventional
NMR parameters the information obtained from the recently introduced RDCs is global, which allows the
relation of non-interacting parts of compounds. RDCs furthermore contain information on dynamics of the
system investigated. Especially the time scale on motional information that is accessible is intriguing.
With this unique quality of structural information from RDCs in hand, precise structural models for
catalytically active species can be constructed. This will certainly lead to a better understanding of catalytic
processes and in the end revolutionize catalyst design.

Fields of science

Funding Scheme

ERC-SG - ERC Starting Grant

Host institution

TECHNISCHE UNIVERSITAT DARMSTADT

EU contribution

€ 1 498 200,00

Address

KAROLINENPLATZ 5
64289 Darmstadt
Germany

Region

Hessen Darmstadt Darmstadt, Kreisfreie Stadt

Activity type

Higher or Secondary Education Establishments

Principal investigator

Christina Marie Thiele (Prof.)

Administrative Contact

Melanie Meermann-Zimmermann (Dr.)

Links

Contact the organisation Website

Total cost

No data

Beneficiaries (1)