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首页> 外文期刊>New Journal of Chemistry >Tetranuclear copper(ii) cubane complexes derived from self-assembled 1,3-dimethyl-5-(o-phenolate-azo)-6-aminouracil: structures, non-covalent interactions and magnetic property
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Tetranuclear copper(ii) cubane complexes derived from self-assembled 1,3-dimethyl-5-(o-phenolate-azo)-6-aminouracil: structures, non-covalent interactions and magnetic property

机译：四核铜（II）衍生自自组装1,3-二甲基-5-（O-酚酸盐-AZO）-6-Aminouracil：结构，非共价相互作用和磁性

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Tetranuclear copper(ii) complexes are of paramount importance in structural biology, and they are potential materials for magnetism and catalysis. To develop such a system, a new 6-aminoazouracil ligand, 1,3-dimethyl-5-(o-phenolate-azo)-6-aminouracil (H2L, 1) with a NuNaO (N-u, uracil-N and N-a, azo-N) chromophore was synthesized and used to generate a noble discrete doubly opened Cu4O4 cubane-like cluster ([CuL](4)center dot 2H(2)O, 2.2H(2)O) for studying magnetism. The coordination environment of Cu(ii) is distorted square planar linked through phenolate-mu(2)-O bridges. The ligand crystallizes in the monoclinic space group P12(1)/c1 and the complex is in the tetragonal I4(1)/a space group with an S-4 symmetry. The ligand has two dissociable hydrogen atoms in the solution with pK(1) 4.91 (hydrazone proton) and pK(2) 9.68 (phenolic proton). In the solid state, the ligand exhibits displaced stacking (energy, -69.5 and -77.3 kJ mol(-1) for the molecules A and B, respectively) and tetrel bonding interactions (energy, -43.8 kJ mol(-1)). In 2.2H(2)O, the symmetrical units are stacked to show weak noncovalent interactions. The magnetic property of 2.2H(2)O was investigated based on the cubane [Cu4O4] core and discussed in detail, resulting in the exchange coupling parameter [(J(1) (short CuMIDLINE HORIZONTAL ELLIPSISCu distances) = -110.1(1) cm(-1), J(2) (long CuMIDLINE HORIZONTAL ELLIPSISCu distances) = -27.1(2) cm(-1))] that indicate a strong antiferromagnetic interaction between tetranuclear copper(ii) ions through mu-phenolate linkers, which is a result of the interaction of d(x)(-y)(2)(2) orbitals in the square plane. The EPR study is concomitant with the results of magnetism. Thus, it could be a potential material in the field of antiferromagnetic spintronics as well.
机译：四核铜（ii）配合物在结构生物学中具有重要意义，是潜在的磁性和催化材料。为了开发这样一个系统，我们合成了一个新的6-氨基偶氮脲嘧啶配体，1,3-二甲基-5-（邻苯甲酸偶氮）-6-氨基脲嘧啶（H2L，1），带有一个努瑙（N-u，尿嘧啶-N和N-a，偶氮-N）生色团，并用它生成了一个用于研究磁性的高贵的离散双开Cu4O4立方烷簇（[CuL]（4）中心点2H（2）o，2.2H（2）o）。Cu（ii）的配位环境是通过酚类化合物mu（2）-O桥连接的扭曲方形平面。配体在单斜空间群P12（1）/c1中结晶，配合物在具有S-4对称性的四方I4（1）/a空间群中结晶。配体在溶液中有两个可离解的氢原子，pK（1）4.91（腙质子）和pK（2）9.68（酚质子）。在固态下，配体表现出位移堆积（分子A和B的能量分别为-69.5和-77.3 kJ mol（-1））和tetrel键相互作用（能量为-43.8 kJ mol（-1））。在2.2H（2）O中，对称单元被叠加以显示弱的非共价相互作用。基于立方烷[Cu4O4]磁芯研究了2.2H（2）O的磁性，并对其进行了详细讨论，产生交换耦合参数[（J（1）（短CuMIDLINE水平椭圆距离）=-110.1（1）cm（-1），J（2）（长CuMIDLINE水平椭圆距离）=-27.1（2）cm（-1））]，表明四核铜（ii）离子之间通过mu-酚酸盐连接体的强反铁磁相互作用，这是d（x）（-y）（2）（2）轨道在正方形平面上相互作用的结果。EPR研究与磁学结果一致。因此，它也可能成为反铁磁自旋电子学领域的潜在材料。

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