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Issue 45, 2013
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Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Nin (n = 3, 5, 7) complexes

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Abstract

Electronic structures, magnetic properties and electron conductivities of linearly aligned one-dimensional (1-D) Ni(II)3, Ni(II)5 and Ni(II)7 complexes, i.e. [Ni3(dpa)4NCS2], [Ni5(tpda)4X2] (X = Cl, CN, N3, NCS) and [Ni7(teptra)4Cl2], are systematically investigated by the broken-symmetry B3LYP calculations and simulations based on an elastic scattering Green's function theory. Calculated spin densities appear only at terminal Ni ions, while inner Ni ions are the closed-shell. The calculated effective exchange integrals (Jab) values reproduce well the experimental results that indicate anti-ferromagnetic (AF) interactions between two terminal Ni ions. Natural orbitals and their occupation numbers show that a change in the weak AF couplings by axial ligands in penta-nickel complexes originates in σ-type orbitals. Simulated electron conductivities of [Ni3(dpa)4NCS2] and [Ni5(tpda)4NCS2] semi-quantitatively correspond to the experimental results. By the analyses, it is elucidated that electrons are mainly transmitted by σ-type orbitals, but the bonds between Au and axial ligands are also dominant factors for conductivity.

Graphical abstract: Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Nin (n = 3, 5, 7) complexes

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Publication details

The article was received on 03 Jun 2013, accepted on 10 Sep 2013 and first published on 10 Sep 2013


Article type: Paper
DOI: 10.1039/C3DT51466H
Citation: Dalton Trans., 2013,42, 16200-16208
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    Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Nin (n = 3, 5, 7) complexes

    Y. Kitagawa, T. Matsui, Y. Nakanishi, Y. Shigeta, T. Kawakami, M. Okumura and K. Yamaguchi, Dalton Trans., 2013, 42, 16200
    DOI: 10.1039/C3DT51466H

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