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
收藏
页码：132 / 135
页数：4
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