engleski

NMR IN THE ELUCIDATION OF REACTION MECHANISMS

Nuclear magnetic resonance is one of the most useful and versatile spectroscopic technique used in chemistry. NMR spectroscopy has become the preeminent technique to determine the structures and conformations of organic compounds. This technique is also one of the principal tools to decipher reaction mechanisms. NMR has been successfully used to elucidate reaction mechanisms through the identification of the reaction intermediates and products and their interaction with catalysts, isotopic labeling and kinetic effects, as well as reaction kinetics and catalyst activation, inhibition and deactivation or conformational analysis of active sites. Most complete mechanistic information could be obtained through the combination of NMR with computational methods. In this talk will be covered the examples of employment of NMR in the correction of known mechanisms, rational design of catalysts, development of new reactions, the characterization of reaction intermediates, isotopic labeling and effects, scrambling experiments and kinetics.

NMR, Mechanistic studies, isotope effects, in silico methods

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