Theoretical investigation of magnetic properties of a heterospin system consisting of manganese(II) [Mn(hfac)2(4NOPy)2]: A broken symmetry approach combined with density functional theory

We have investigated the magnetic properties of metal-radical heterospin system such as bis(hexafluoroacetylacetonato)manganese(II) [Mn(hfac)2] ligated with 4-(N-oxyl-tert-butylamino)-pyridines (4NOPy) complex by means of broken symmetry (BS) with density functional theory (DFT). We obtained the magnitude and sign of the magnetic coupling constant (J) for the complex under investigation [Mn(hfac)2(4NOPy)2] by using different methods (UPBE, UB3PW91, UB3LYP, UB1LYP, UB3P86, and UPBE0) and basis sets (DGDZVP and LANL2DZ). The best calculated J value was found to be J = −12.5 K, which are in excellent agreement with the experiment value (J = −12.4 ± 0.1 K).