烷氧桥联混合配位的双核铜配合物的合成、结构及量子化学计算(英文)

Alkoxo-bridged Dinuclear Coppe(Ⅱ) Complex with Mixed Ligands: Synthesis, X-ray Crystal Structure and Theoretical Investigation

The synthesis, structural characterization and theoretical investigation of a novel alkoxo-bridged dinuclear copper(II) compound has been described. The title compound has the formula C22H28Cl2Cu2N8O11. It consists of dinuclear units with bridging methoxo groups. The ligands 2-amino-pyridine and 2-amino-6-hydroxyl-pyridine are linked to each copper via the pyridine N atoms respectively, providing a square planar CuN2O2 unit. The ClO4- anions in the title compound are semi-coordinated to copper ion at the distance of 0.265 83(4) nm (Cu-O(ClO4-). The Cu-Cu distances within the dinuclear units are 0.299 79(9) nm with Cu-O-Cu angles of 102.27(9)°. The structures are stabilized by intramolecular H-bonds between the amino hydrogen atoms and oxygen atoms. Based on crystal data, quantum chemistry calculation on DFT/B3LPY level was used to reveal the electronic structure of the title compound. CCDC: 270807.

The synthesis, structural characterization and theoretical investigation of a novel alkoxo-bridged dinuclear copper（Ⅱ） compound has been described. The title compound has the formula C22H28C12Cu2N8O11. It consists of dinuclear units with bridging methoxo groups. The ligands 2-amino-pyridine and 2-amino-6-hydroxyl-pyridine are linked to each copper via the pyridine N atoms respectively, providing a square planar CuN2O2 unit. The ClO4^- anions in the title compound are semi-coordinated to copper ion at the distance of 0.265 83（4） nm （Cu-O （ClO4^-）. The Cu-Cu distances within the dinuclear units are 0.299 79（9） nm with Cu-O-Cu angles of 102.27（9）°. The structures are stabilized by intramolecular H-bonds between the amino hydrogen atoms and oxygen atoms. Based on crystal data, quantum chemistry calculation on DFT/B3LPY level was used to reveal the electronic structure of the title compound.