Theoretical studies on magnetic properties of a binuclear paddle wheel Cu(II) complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3)2

被引：7

作者：

Cui, S. X. ^{[1
,2
]}

Wang, H. Y. ^{[1
]}

Xu, J. ^{[2
]}

Zhang, J. P. ^{[1
]}

机构：

[1] Northeast Normal Univ, Coll Chem & Chem Engn, Changchun 130022, Peoples R China

[2] Mudanjiang Normal Univ, Coll Chem & Chem Engn, Mudanjiang 157012, Peoples R China

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2017年 / 91卷 / 06期

关键词：

broken symmetry approach; DFT; magnetic coupling constant J; copper(II) complex; DENSITY-FUNCTIONAL THEORY; DINUCLEAR COPPER(II) COMPLEXES; ANTIFERROMAGNETIC SUPEREXCHANGE INTERACTIONS; CRYSTAL-STRUCTURES; EXPLORATION; RADICALS; NI(II); BOND; EPR; DFT;

D O I：

10.1134/S0036024417060085

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The magnetic properties of a binuclear copper(II) complex {Cu-2(mu(2)-O2CCH3)(4)}(OCNH2CH3)(2) have been investigated on the basis of density functional theory with the broken symmetry (BS) approach. The magnetic coupling constant J values for the investigated complex have been calculated by different methods (HF, m06, PBE, B3LYP, B3PW91, B3P86, BLYP, BPW91, BP86) and basis sets (TZVP, TZV, 6-31G, 6-31++G) for the metal centers, and SVP basis set for the other atoms. The best calculated J value isaEuro'142.6 cm(-1), which is in the excellent agreement with the experimental value (J = -101 +/- 2 cm(-1)). By investigating the spin density distribution from the magnetic centers to the atoms of ligands and the singly occupied molecular orbitals (SOMOs) of the Cu(II) ions at the low spin group states, we found that there is a spin delocalization between the Cu(II) ions and acetate ligands.

引用

页码：1070 / 1075

页数：6

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