P1.7 DFT calculations of the spectroscopic properties (IR, NMR, UV) of supposed intermediates in the catalytic cycles
Supervisors:
Topic and overall goal:
In TP1 the goal is not simply to form oxalate from CO2, but more importantly to understand the mechanism and the factors which influence it. Experimentally, different spectroscopic techniques will be used to obtain as much information regarding the reaction mechanism and intermediates involved as possible. To help achieve these goals computational approaches can be valuable tools. The method of choice will be mostly density functional theory (DFT) to model reaction mechanisms, but also to model spectroscopic properties of either experimentally suggested intermediates or computationally calculated ones. These calculations will be crucial for the identification of intermediates and the assignment of the corresponding spectra as well as the prediction of possible reaction paths.