Author/Authors :
Yamanaka، نويسنده , , Shusuke and Kanda، نويسنده , , Keita and Saito، نويسنده , , Toru and Kitagawa، نويسنده , , Yasutaka and Kawakami، نويسنده , , Takashi and Ehara، نويسنده , , Masahiro and Okumura، نويسنده , , Mitsutaka and Nakamura، نويسنده , , Haruki and Yamaguchi، نويسنده , , Kizashi، نويسنده ,
Abstract :
We assessed the applicability and basis set dependency of the B3LYP functional to investigate magnetic interactions of Mn complexes. For the purpose, we constructed a test set consisting of 16 Mn complexes with various oxidation states and structural motifs.
LYP results correctly reproduced magnetism and magneto–redox correlation of the standard μ-oxo motifs with superexchange paths, while it does not work for weak magnetic complexes. We also showed that a modest basis set yields results similar to those of triple-zeta plus diffuse-and-polarization functions. This basis set is expected to be a standard basis set for investigating magnetism of manganese complexes.
