The fourth Computational Chemistry Symposium Series (CCSS) talk will be given by Odile Eisenstein:
Interpreting the NMR chemical Shift in Organometallic complexes: Another success of the MO approach
Chemical shielding NMR tensors, calculated for 13C in several metal carbene complexes and associated species with 4c or 2c DFT methods, are in very good agreement with solid state NMR measured values. These tensors are analyzed with an NBO type method and the paramagnetic part is shown to be related to the frontier and near-frontier orbitals of the molecules. This information is used to discuss the reactivity of these molecular species.
The main purpose of CCSS is to create a broad, in-house forum with focus on computational chemistry; to enhance knowledge exchange and cooperation between the different communities, to serve as a unifying platform for influencing the development of CSE for chemistry, and to strengthen the voice of the chemistry communities at UiO towards Notur and the HPC units. The ambition is to host 5-6 such seminars annually.