Citation: ZHAO Jing, XU Zhi-Guang, XU Xuan. Coordination Structures of Metal String Complexes [MoMoCo(npo)₄(NCS)₂] and Relationship with External Electric Field[J]. Chinese Journal of Inorganic Chemistry, ;2020, 36(4): 666-672. doi: 10.11862/CJIC.2020.077 shu

Coordination Structures of Metal String Complexes [MoMoCo(npo)₄(NCS)₂] and Relationship with External Electric Field

ZHAO Jing ¹ ,
XU Zhi-Guang ¹ ,
XU Xuan ^1,2,3,,

1.
School of Chemistry, South China Normal University, Guangzhou 510006, China
2.
Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, South China Normal University, Guangzhou 510006, China
3.
Key Laboratory of Materials Energy Conversion and Storage of Guangzhou, South China Normal University, Guangzhou 510006, China

Corresponding author: XU Xuan, xuxuan@scnu.edu.cn
Received Date: 29 August 2019
Revised Date: 31 December 2019

Figures(8)

Metal string complexes, with the structure of linear metal chain helically wrapped by four equatorial ligands, have attracted extensively attention due to their unique electronic, magnetic, and potential applications in molecular electronics. Some factors such as difference of metal atoms, axial ligands and equatorial ligands would affect the physical properties of conductance and magnetic properties of metal string complexes. The diversity of equatorial ligands provides more possibilities for such changes. The coordination structures of metal string complexes[MoMoCo(npo)₄(NCS)₂] (npo=1, 8-naphthyl-2-ketone) with potential applications as molecular wires have been investigated using the density functional theory B3LYP method by considering the effects of an external electric field (EF). The coordination mode is denoted as (n, m), where n and m represent the number of oxygen atoms coordinated with the Co3 and Mo1, respectively, and n=0, 1, 2, 3, 4; m=4, 3, 2, 1, 0. The energies and polarities of these molecules increase gradually as the coordination modes of four npo^- ligands become more and more consistent, but all of them can exist stably and compete with each other. The Mo-Mo quadruple bond exists in all molecules, and the bond length decreases with the decrease of the Z-direction dipole moment μ(Z). In addition, as the value of μ(Z) decreases, the orbital energy of π_NCS^*(1) decreases but that of π_NCS^*(2) increases. The geometric and electronic structures of the five coordination modes change regularly under the action of electric field. Under the electric field effect of Z direction, the Mo1-N8 bond lengths of all coordination modes except (0, 4) increase obviously, leading to structural instability. Moreover, the phenomenons of energy level interlacing in the frontier orbitals, and the reduction of LUMO-HOMO energy gap are related to the value of μ(Z). When μ(Z) is positive, the energy gaps of (0, 4) and (1, 3) decrease more significantly under the electric field effect of -Z direction. However, when μ(Z) is negative, the energy gaps of (2, 2), (3, 1) and (4, 0) decrease more obviously under the electric field effect of Z direction. Therefore, the complexes of (0, 4), (3, 1) and (4, 0) may have the rectification effect, but (3, 1) and (4, 0) are less stable.
- metal string complexes,
- coordination mode,
- density functional theory,
- electric field,
- molecular polarity
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沈阳化工大学材料科学与工程学院沈阳 110142

Coordination Structures of Metal String Complexes [MoMoCo(npo)4(NCS)2] and Relationship with External Electric Field

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通讯作者: 陈斌, bchen63@163.com

Coordination Structures of Metal String Complexes [MoMoCo(npo)₄(NCS)₂] and Relationship with External Electric Field