Metal complexes with BH4 - ligands show extravagant structural and dynamic properties, and possess many important and applicable qualities (potent reducing agents and catalysts, materials for hydrogen storage). Electron paramagnetic resonance (EPR) is very important for the characterization of complex compounds, determination of their electronic configuration and geometry. Also, Density Functional Theory (DFT) can predict EPR parameters and explain them more profoundly. Of particular importance is the analysis and prediction of hyperfine coupling constants for lanthanide complexes with BH4 - ligands, given that there is not much data in the literature. Within this paper hyperfine coupling constants of d and f metal complexes with BH4 - ligands have been determined by DFT calculations, and analyzed in detail. Calculations predicted that proton hyperfine coupling constants are very small in the case of complexes of f elements, and are present only due to weak polarization. The increase of covalence and the number of unpaired electrons does not significantly affect the change of constants of BH4 - ligands, but only of protons that are bound by σ bonds.XI Serbian Ceramic Society Conference - Advanced Ceramics and Application : new frontiers in multifunctional material science and processing : program and the book of abstracts; September 18-20, 2023; Belgrad
