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
相关论文
共 50 条
  • [1] Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity
    Fujii, Takuya
    Kitagawa, Yasutaka
    Ikenaga, Kazuki
    Tada, Hayato
    Era, Iori
    Nakano, Masayoshi
    MAGNETOCHEMISTRY, 2020, 6 (01) : 1 - 9
  • [2] Pyrazole bridged dinuclear Cu(II) and Zn(II) complexes as phosphatase models: Synthesis and activity
    Naik, Krishna
    Nevrekar, Anupama
    Kokare, Dhoolesh Gangaram
    Kotian, Avinash
    Kamat, Vinayak
    Revankar, Vidyanand K.
    JOURNAL OF MOLECULAR STRUCTURE, 2016, 1125 : 671 - 679
  • [3] New Series of Triply Bridged Dinuclear Cu(II) Compounds: Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Study
    Wannarit, Nanthawat
    Siriwong, Khatcharin
    Chaichit, Narongsak
    Youngme, Sujittra
    Costa, Ramon
    Moreira, Iberio de P. R.
    Illas, Francesc
    INORGANIC CHEMISTRY, 2011, 50 (21) : 10648 - 10659
  • [4] An enolato-bridged dinuclear Cu(II) complex with a coumarin-assisted precursor: a spectral, magnetic and biological study
    Das, Kuheli
    Panda, Uttam
    Datta, Amitabha
    Roy, Suman
    Mondal, Sudipa
    Massera, Chiara
    Askun, Tulin
    Celikboyun, Pinar
    Garribba, Eugenio
    Sinha, Chittaranjan
    Anand, Kushi
    Akitsu, Takashiro
    Kobayashi, Kana
    NEW JOURNAL OF CHEMISTRY, 2015, 39 (09) : 7309 - 7321
  • [5] Syntheses, structures, and magnetic properties of 3d-4f heterometallic complexes constructed from pyrazole-bridged CuIILnIII dinuclear units
    Zhou, Xin-Hui
    Peng, Yan-Hong
    Gu, Zhi-Guo
    Zuo, Jing-Lin
    You, Xiao-Zeng
    INORGANICA CHIMICA ACTA, 2009, 362 (10) : 3447 - 3453
  • [6] Study on Synthesis and Crystal Structure of an Unexpected Dialkoxo-Bridged Dinuclear Cu(II) Complex
    Dong, Wen-Kui
    Zhang, Shou-Ting
    Sun, Yin-Xia
    Wang, Yuan
    Wang, Li
    SYNTHESIS AND REACTIVITY IN INORGANIC METAL-ORGANIC AND NANO-METAL CHEMISTRY, 2012, 42 (04) : 583 - 589
  • [7] A dinuclear nickel(II) complex bridged by tricyanomethanide:: structure and magnetic properties
    Gembicky, M
    Boca, R
    Jäger, L
    Wagner, C
    INORGANIC CHEMISTRY COMMUNICATIONS, 2000, 3 (11) : 566 - 571
  • [8] Structural characterisation and theoretical study of a dinuclear copper(II) complex bridged by meta-phenylenediiminophenolate moiety
    Kumar, Mukesh
    Kishor, Shyam
    Kumar, Amit
    Bhagi, A. K.
    John, Rohith P.
    JOURNAL OF MOLECULAR STRUCTURE, 2020, 1199 (1199)
  • [9] Dinuclear Palladium Complexes of Pyrazole-Bridged Bis(NHC) Ligands: A Delicate Balance between Normal and Abnormal Carbene Coordination
    Guo, Tongxun
    Dechert, Sebastian
    Meyer, Franc
    ORGANOMETALLICS, 2014, 33 (19) : 5145 - 5155
  • [10] Cyano bridged dinuclear Cu(II) complexes
    Parker, RJ
    Spiccia, L
    Moubaraki, B
    Murray, KS
    Skelton, BW
    White, AH
    INORGANICA CHIMICA ACTA, 2000, 300 (300-302) : 922 - 931
12345