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Recent progress in DFT based prediction and interpretation of NMR and EPR parameters

Vladimir G. Malkin ( ) and Olga L. Malkina
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, SK-84236 Bratislava, Slovakia.

Nowadays quantum chemical calculations of NMR and EPR parameters (chemical shift tensors, indirect nuclear spin-spin couplings, electric field gradients, g-tensor, hyperfine structure tensor) became very popular. Most of such calculations are performed using Density Functional Theory (DFT). The present lecture will address some recent progress in this area. In particular, the aspects of achievable accuracy and different ways to simulate experimental conditions will be discussed.

There are many successful stories about using DFT calculations for prediction of unknown NMR and EPR parameters and for avoiding of misinterpretation of spectra. Yet, the mainstream of the applications is aimed to get some insight into dependence of NMR and EPR parameters on geometrical and electronic structure of molecules and solids. In my talk, a few examples of such studies will be presented.