Theoretical studies on electronic structures and magnetic interactions of K4[Pt2(pop)4X] · 2H2O (X = Cl, Br) complexes

Electronic structures, CDW/CP stability and magnetic properties of K4[Pt2(pop)4X] · 2H2O (X = Cl, Br) complexes are examined by unrestricted DFT (UB3LYP) method. The calculated energies indicate that the CDW is a ground state, and energy differences between CDW and CP structures (ΔCP–CDW) are 0.34 eV and 0.23 eV for Cl and Br complexes, respectively, within the calculated models. Magnetic interactions between Pt25+ units in the CP structure are also calculated. Calculated intra-chain exchange coupling constants (J) are −889 cm−1 and −1537 cm−1 for Cl and Br complexes, respectively, indicating a strong anti-ferromagnetic interaction. On the other hand, calculated inter-chain J values suggest a negligible exchange interaction between two chains. In addition, it is also found that orbitals of potassium ions scarcely affect to ΔCP–CDW and J values.

Graphical abstractElectronic structures, CDW/CP stability and magnetic properties of K4[Pt2(pop)4X] · 2H2O (X = Cl, Br) complexes are examined by UB3LYP method.Figure optionsDownload full-size imageDownload as PowerPoint slide