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...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.展开更多
Crystal structures of neodymium (III) and dysprosium (III) nitrate complexes with the new ligand N, N’-dimethyl-N, N’-diphenyladipamide (mpaa) has been determined. Both complexes are triclinic with space group Pī, ...Crystal structures of neodymium (III) and dysprosium (III) nitrate complexes with the new ligand N, N’-dimethyl-N, N’-diphenyladipamide (mpaa) has been determined. Both complexes are triclinic with space group Pī, formula [C22H30N5NdO12S]2 1 [C42H54N7DyO14S 2] Mr = 1465.62[1075.48], a = 8.541(1)[9.711(2)], b = 11.915(1)[16.017(3)], c = 15.906(1) [16.686(3)] ?, α =107.22(1)[109.600(1)], β = 98.12(1)[92.50(1)], γ = 99.78(1) [96.22(1)]°, V = 1491.8(2)[2421.7(8)] ?3, Dc = 1.631[1.475] g·cm-3, Z = 1[2], F(000) = 738[1098], μ=0.71073cm-1; R=0.0261[0.0364], wR=0.0611[0.0857] reflections with I>2σ(I). Complex (1) is dinuclear, in which two Nd(III) ions are double-bridged by two mpaa ligands. And Dy(mpaa)2(dmso)(NO3)3 (2) (dmso= dimethylsulfoxide) is a mononuclear complex, in which one of the two C=O groups in MPAA is uncoordinated. In the two above complexes, each Ln(III) ion is nine-coordinated including three bidenate nitrates, one dmso molecule and two carbonyl oxygens from two different mpaa ligands. Neutral monodentate dmso enters the coordination sphere to meet the geometric requirements. When the number of methylene between O=C…C=O in diamides of the type (R1R2NCO)2(CH2)n was increased, the ligand prefers to act as a bridging reagent rather than a chelate.展开更多
文摘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.
基金the Key Laboratory of Organic Synthesis, Jiangsu Province.
文摘Crystal structures of neodymium (III) and dysprosium (III) nitrate complexes with the new ligand N, N’-dimethyl-N, N’-diphenyladipamide (mpaa) has been determined. Both complexes are triclinic with space group Pī, formula [C22H30N5NdO12S]2 1 [C42H54N7DyO14S 2] Mr = 1465.62[1075.48], a = 8.541(1)[9.711(2)], b = 11.915(1)[16.017(3)], c = 15.906(1) [16.686(3)] ?, α =107.22(1)[109.600(1)], β = 98.12(1)[92.50(1)], γ = 99.78(1) [96.22(1)]°, V = 1491.8(2)[2421.7(8)] ?3, Dc = 1.631[1.475] g·cm-3, Z = 1[2], F(000) = 738[1098], μ=0.71073cm-1; R=0.0261[0.0364], wR=0.0611[0.0857] reflections with I>2σ(I). Complex (1) is dinuclear, in which two Nd(III) ions are double-bridged by two mpaa ligands. And Dy(mpaa)2(dmso)(NO3)3 (2) (dmso= dimethylsulfoxide) is a mononuclear complex, in which one of the two C=O groups in MPAA is uncoordinated. In the two above complexes, each Ln(III) ion is nine-coordinated including three bidenate nitrates, one dmso molecule and two carbonyl oxygens from two different mpaa ligands. Neutral monodentate dmso enters the coordination sphere to meet the geometric requirements. When the number of methylene between O=C…C=O in diamides of the type (R1R2NCO)2(CH2)n was increased, the ligand prefers to act as a bridging reagent rather than a chelate.
