Theoretical study of magnetic interaction in pyrazole-bridged dinuclear Cu(II) complex

被引：2

作者：

Miyagi, Koji ^{[1
]}

Kitagawa, Yasutaka ^{[1
,2
]}

Asaoka, Mizuki ^{[1
]}

Teramoto, Rena ^{[1
]}

Natori, Yoshiki ^{[1
]}

Saito, Toru ^{[3
]}

Nakano, Masayoshi ^{[1
,2
]}

机构：

[1] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, Toyonaka, Osaka 5608531, Japan

[2] Osaka Univ, Grad Sch Engn Sci, Ctr Spintron Res Network CSRN, Toyonaka, Osaka 5608531, Japan

[3] Hiroshima City Univ, Grad Sch Informat Sci, Dept Biomed Informat Sci, Asa Minami Ku, Hiroshima 7313194, Japan

来源：

POLYHEDRON | 2017年 / 136卷

基金：

日本学术振兴会;

关键词：

Pyrazole-bridged dinuclear Cu(II) complex; Effective exchange integral (J) values; Density functional theory (DFT); Approximate spin projection (AP) method; Orbital complementarity; BINUCLEAR COPPER(II) COMPLEXES; LIGANDS;

D O I：

10.1016/j.poly.2017.03.017

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A difference in a magnetic behavior of two different types of pyrazole-bridged dinuclear Cu(II) complexes are explained by a concept of the orbital complementarity and the density functional theory (DFT) calculations. The DFT calculations reproduce the experimental J values, and the estimated orbital overlap between Cu(II) ions are quite small, indicating that the spins are localized on the Cu(II) ions. The quasi-degenerate frontier orbital energies indicate that the ferromagnetic interaction of the acetate complex can be explained by the orbital complementarity. (C) 2017 Elsevier Ltd. All rights reserved.

引用

页码：132 / 135

页数：4

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