咔咯锰(Ⅲ)与锰(V)-氧配合物与含氮配体的轴向配位性质

doi:10.3866/PKU.WHXB201312181

Abstract

Abstract:

The axial coordination behavior of the 5,10,15-tris(pentafluorophenyl)corrole manganese [(TPFC)Mn^Ⅲ] and 5,10,15-tris(pentafluorophenyl)corrole manganese(V)-oxo [(TPFC)Mn^VO] complexes with N-based ligands, such as imidazole, methylimidazole, isopropylimidazole, and pyridine, were investigated using density functional theory (DFT) at BP86 level. The results show these N-based ligands can form a stable axial coordination complex with (TPFC)Mn^Ⅲ in its quintet state. The coordination binding strength followed the order imidazole>4-methylimidazole>pyridine, which is in agreement with experimental results. The binding energy and the large distance between the Mn and N atom of the ligands indicates that (TPFC)Mn^VO cannot form an effective coordination bond in its singlet or triple state. Natural bond orbital (NBO) analysis indicates that the 3d orbitals of the Mn atom in (TPFC)Mn^VO are fully occupied, and there are no empty 3d orbitals to accept lone pair electrons from the ligands. However, there is a weak coordination interaction between the ligands and (TPFC)Mn^VO in its triplet state.

Key words: Corrole, Manganese, Manganese-oxo complex, Density functional theory, Axial coordination

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GONG Li-Zhen, XU Zhi-Guang, XU Xuan, HE Jing, WANG Qi, LIU Hai-Yang. Axial Coordination Behavior of Corrole Mn^Ⅲ and Mn^VO Complexes with N-Based Ligands[J]. Acta Phys. -Chim. Sin. 2014, 30(2), 265-272. doi: 10.3866/PKU.WHXB201312181

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Axial Coordination Behavior of Corrole Mn^Ⅲ and Mn^VO Complexes with N-Based Ligands

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Axial Coordination Behavior of Corrole Mn^Ⅲ and Mn^VO Complexes with N-Based Ligands