Iso-valence Co(II) and mixed-valence Co(II/III) tetranuclear complexes: Synthesis, structure, magnetic properties and DFT study

Mondal P.; Singh R.; Hens A.; Cano J.; Colacio E.; Rajak K.K.

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Iso-valence Co(II) and mixed-valence Co(II/III) tetranuclear complexes: Synthesis, structure, magnetic properties and DFT study

机译：等价Co（II）和混合价Co（II / III）四核配合物：合成，结构，磁性和DFT研究

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The reaction of Co(ClO_4)_2·6H_2O with symmetrical N_4O_3 coordinating heptadentate ligand (H _3L) in presence of triethylamine yielded cobalt(II) tetranuclear complexes [Co_4(L)_2](ClO_4)_2, 1. When the same reaction is carried out with sodium azide instead of triethylamine afforded tetranuclear mixed-valence Co(II/III) species, [Co_4(L) _2(μ_(1,3)-N_3)_2](ClO _4)_2, 2. Here L~(3-) is the deprotonated form of 2,6-bis[{{(1-hydroxy-2-methylpropan-2-yl)(pyridine-2-ylmethyl)}amino}methyl] -4-methylphenol. Complex 1 crystallizes in the cubic system, space group Fd-3c, with unit-cell parameters a = b = c = 43.320(5) ?, Z = 48, whereas complex 2 crystallizes in the space group I4_1/a in the tetragonal crystal system with Z = 8 and unit-cell parameters a = b = 16.3243(15) ?, c = 50.093(4) ?. The X-ray structures of 1 and 2 have revealed a Co ~(II) _4O_6 core in 1 and a [Co~(II) _2Co~(III) _2O_2(μ_(1,3)-N _3)_2] core in 2. Tetranuclear Co(II) compound shows interesting magnetic property and exhibit antiferromagnetic interaction between the paramagnetic centers. Density functional theory has been used to justify the exchange pathways for 1. Exchange coupling in the mixed valence cobalt complexes studied is insignificant, due to the large distances of separation of the Co(II) centers in tetranuclear units.

机译：Co（ClO_4）_2·6H_2O与对称N_4O_3配位七齿配体（H _3L）在三乙胺存在下的反应生成钴（II）四核配合物[Co_4（L）_2]（ClO_4）_2，1.当相同的反应是用叠氮化钠代替三乙胺进行反应，得到四核混合价Co（II / III），[Co_4（L）_2（μ_（1,3）-N_3）_2]（ClO _4）_2，2。这里L〜（3-）是2，6-双[{{（（1-羟基-2-甲基丙烷-2-基）（吡啶-2-基甲基）}氨基}甲基] -4-甲基苯酚的去质子化形式。配合物1在立方体系Fd-3c的空间系统中结晶，晶胞参数a = b = c = 43.320（5）？，Z = 48，而配合物2在四方晶体的空间组I4_1 / a中结晶。系统的Z = 8，单位像元参数a = b = 16.3243（15）？，c = 50.093（4）？。 1和2的X射线结构显示1中具有Co〜（II）_4O_6核，而1中具有[Co〜（II）_2Co〜（III）_2O_2（μ_（1,3）-N _3）_2]核。 2.四核Co（II）化合物显示出令人感兴趣的磁性，并在顺磁中心之间表现出反铁磁相互作用。密度泛函理论已被用来证明1的交换路径的合理性。由于四核单元中Co（II）中心的分离距离较远，因此混合价钴复合物中的交换偶联作用不明显。

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《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2013年第null期|共7页
作者
Mondal P.; Singh R.; Hens A.; Cano J.; Colacio E.; Rajak K.K.;
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正文语种 eng
中图分类无机化学;
关键词
Crystal structures; DFT studies; Magnetic properties; Ttetranuclear Co(II); Ttetranuclear Co(II/III);

机译：晶体结构;DFT研究;磁性能;四核Co（II）;四核Co（II / III）;

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1. Iso-valence Co(II) and mixed-valence Co(II/III) tetranuclear complexes: Synthesis, structure, magnetic properties and DFT study [J] . Mondal P., Singh R., Hens A., Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2013,第Null期

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Iso-valence Co(II) and mixed-valence Co(II/III) tetranuclear complexes: Synthesis, structure, magnetic properties and DFT study

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