三[2-(2'-肟亚甲基苯氧基)乙基]胺的合成、表征及量化研究

合成了三2-(2'-肟亚甲基苯氧基)乙基]胺, 测定了其IR, NMR和单晶结构, 晶体C₂₇H₃₀N₄O₆属三斜晶系, 空间群R-3r, 晶胞参数为: a＝1.9100(2) nm, b＝1.9100(2) nm, c＝1.9100(2) nm, ?＝109.500(2)?, ?＝109.500(2)?. ?＝109.500(2)?, Z＝6. 结构解析最终一致性因子R₁＝0.0568, wR₂＝0.1766. 分子间通过氢键和范德华力形成3D网状超分子结构. 使用HyperChem6.0程序中半经验ZINDO/1方法和G98量子化学程序包, 在B3LYP/6-311G**基组水平上对化合物电荷分布进行了量子化学计算.

Syntheses, Characterization and Quantum Chemical Study of Tris{2-[2-(N-hydroxyiminomethyl)phenzoxy]ethyl}amine

The new complex tris{2-2-(N-hydroxyiminomethyl)phenzoxy]ethyl}amine has been synthesized and characterized by IR, NMR spectra and single-crystal X-ray analysis. The compound crystallizes in the triclinic system, space group R-3r, with lattice parameters a＝1.9100(2) nm, b＝1.9100(2) nm, c＝1.9100(2) nm, ?＝109.500(2)?, ?＝109.500(2)?, ?＝109.500(2)?, Z＝6, R₁＝0.0568, wR₂＝0.1766. In the crystal lattice, the molecules form a three-dimensional network structure through hydrogen bonds. The C—H…O and the C—H…N intermolecular hydrogen bonds connect the title complex to yield cubic supramolecular structure. Charge distribution of the title complex was investigated by quantum chemical semi-empirical method ZINDO/1 using HyperChem6.0 program and G98 with B3LYP/6-311G** basis sets.