From antiferromagnetic to ferromagnetic exchange in a family of phenoxido-bridged heterodinuclear Cu(II)-Mn(II) complexes: A magneto-structural theoretical study

被引：9

作者：

Luo, Shuchang ^{[1
,2
]}

Sun, Xiaoyuan ^{[1
]}

Zeng, Bing ^{[1
]}

Zheng, Pengfei ^{[1
]}

机构：

[1] Guizhou Univ Engn Sci, Coll Chem Engn, Bijie 551700, Peoples R China

[2] Bijie Engn Res Ctr Ind Tradit Chinese Med, Bijie 551700, Peoples R China

来源：

POLYHEDRON | 2021年 / 194卷

关键词：

Heterodinuclear Cu(II)-Mn(II) complexes; Magneto-structural correlations; Phenoxido-bridged ligands; DFT-BS; GENERALIZED GRADIENT APPROXIMATION; ZETA VALENCE QUALITY; MN-II COMPLEXES; MAGNETIC-PROPERTIES; BASIS-SETS; ACCURATE; CU; COLIGANDS; DINUCLEAR; ENERGY;

D O I：

10.1016/j.poly.2020.114955

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional theory with a broken symmetry approach was performed on phenoxido-bridged heterodinuclear complexes [LCuMn(NO3)(2)], for which magneto-structural correlations were developed. Satisfactory results were obtained at the B3LYP*/TZV level, and the calculatedJ value of the magnetic coupling constant was 35.24 cm(-1), which is consistent with the experimental result of 35.80 cm(-1). The analysis of spin populations indicated that the paramagnetic centers Cu(II) and Mn(II) exhibit a spin delocalization mechanism. The study of magneto-structural correlations indicated that the magnetic coupling constantJ value shows a linear correlation with the bond angle (0) of Cu-O-Mn; for 0 < 97.20 degrees, the magnetic coupling effect between Cu(II) and Mn(II) transformed from an anti-ferromagnetic to a ferromagnetic interaction. (C) 2020 Elsevier Ltd. All rights reserved.

引用

页数：7

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