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Structure and dynamics of catalytically active species from Residual Dipolar Couplings (RDC@CATALYSIS)
Date du début: 1 nov. 2010, Date de fin: 30 avr. 2016 PROJET  TERMINÉ 

The main goal of chemistry and material science is to create structures, which in turn exhibit specificfunctions. One class of functional molecules are catalysts. Although homogeneous catalysts are widely usedin synthetic chemistry, there is very limited knowledge about the relationship between their activity and theirstructure and especially dynamics in solution.Based on a first investigation, in which we showed that only after investigating the structural and dynamicproperties of a photoswitchable organocatalyst using residual dipolar couplings (RDCs), its reactivity couldbe understood, it shall be demonstrated within this project, that additional and more accurate structuralinformation on catalytically active species is accessible from RDCs leading to an improved understanding ofcatalysis. This will finally allow rational catalyst design.The structure in solution and information about solution dynamics is usually obtained from solution stateNMR spectroscopy. In contrast to the short-range structural information obtained from the conventionalNMR parameters the information obtained from the recently introduced RDCs is global, which allows therelation of non-interacting parts of compounds. RDCs furthermore contain information on dynamics of thesystem 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 forcatalytically active species can be constructed. This will certainly lead to a better understanding of catalyticprocesses and in the end revolutionize catalyst design.

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