Theoretical Studies on the Effect of Electric Field on the Structures of Metal String Complex Ni3(dpa)4Cl2

doi:10.3969/j.issn.0251-0790.2012.06.026

Abstract

Abstract: As a potential molecular wire species, Ni₃(dpa)₄Cl₂ complex with metal string structure was investigated theoretically by density functional theory UBP86 methods incorporating the external electric field along the Ni⁶⁺₃ chain. The results show that there is delocalization throughout the Ni⁶⁺₃ chain and axial ligands Cl. Under the effect of electric field, the distance of bond Ni2-Cl4 increases, distance of bond Ni1-Ni2 decreases, distance of bond Ni1-Ni3 increases and distance of bond Ni3-Cl5 decreases along the direction of electric field. With an increase of the electric field, the molecular energy and the HOMO-LUMO energy gap decrease but the dipole moment increases linearly. When the electric field enhances, the spatial distribution of frontier occupied orbitals moves to the negative potential side with the orbital energy increasing, while that of unoccupied orbitals changes oppositely. Particularly, the frontier orbital delocalized along the Ni⁶⁺₃ chain is more sensitive to the electric field. Moreover, the application of electric field changes the charge distribution. The negative charge moves from Cl5 with low potential end towards Cl4 with high potential end. However, the charges of metals and dpa^- ligands are almost unchanged. The variations of structure and electric charge seem to present a disciplinarian similar to directional movement of electrons in the electrical conduction process.

Key words: Metal string complex, Density functional theory, Electric field, Molecular wire

CLC Number:

O641

TrendMD:

TAN Ying, HUANG Xiao, XU Xuan, XU Zhi-Guang. Theoretical Studies on the Effect of Electric Field on the Structures of Metal String Complex Ni₃(dpa)₄Cl₂[J]. Chem. J. Chinese Universities, 2012, 33(06): 1278.

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Theoretical Studies on the Effect of Electric Field on the Structures of Metal String Complex Ni₃(dpa)₄Cl₂

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