Citation: NG 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 Physico-Chimica Sinica, ;2014, 30(2): 265-272. doi: 10.3866/PKU.WHXB201312181 shu

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

NG Li-Zhen ¹ ,
XU Zhi-Guang ^1, ,
XU Xuan ¹ ,
HE Jing ¹ ,
WANG Qi ² ,
LIU Hai-Yang ^2,

1.
1 Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, P. R. China;
2 Department of Chemistry, South China University of Technology, Guangzhou 510641, P. R. China

Received Date: 8 October 2013
Available Online: 18 December 2013
Fund Project: 国家自然科学基金(21171057，21371059) (21171057，21371059)广东省自然科学基金(S2012010008763)资助项目 (S2012010008763)

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.
- Corrole,
- Manganese,
- Manganese-oxo complex,
- Density functional theory,
- Axial coordination
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Axial Coordination Behavior of Corrole MnⅢ and MnVO Complexes with N-Based Ligands

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通讯作者: 陈斌, bchen63@163.com

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