Professor Odile Eisenstein
Université of Montpelier
University of Oslo
Wednesday October 31, 2018
11:00AM, New Chemistry Building 1203
"Information about Reactivity from NMR? An Approach Combining Solid-State NMR and Quantum Calculations"
Theoretical chemists have analysed reaction mechanism by calculating energy profiles. This method, fundamentally appropriate for discussing reaction mechanisms, is also associated with interpretations based on the electronic properties of the species, which are themselves constructed from their molecular orbitals. In this presentation, we show how NMR chemical shifts can be also easily derived from molecular orbitals and thus can be used as indicators for reactivity. These facts will be illustrated by discussing metal alkylidene and metal alkyl complexes and associated reactions (olefin metathesis and a-H abstraction, respectively).
~Coffee and tea will be served prior to the lecture.~