DFT study of hyperfine couplings in D metal complexes with tetrahydro borate ligands

Abstract

Metal complexes with BH4- ligands show peculiar 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. Hence, in this paper hyperfine coupling constants of d metal complexes with BH4- ligands have been determined by DFT calculations, and analyzed in detail.