含Isatine的新Homo和杂双核大环配合物的结构表征、热研究和DFT计算

A. Rasheed, Senan Albayati, S. Alazawi, Enas Zuhair, M. Merza, K. Abid
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引用次数: 0

摘要

合成了一种新的无金属大环席夫碱配体,该配体由2,6 -二氨基吡啶和isatine两组N3O2供体原子组成,具有两个金属腔。用新配体制备了与Ni (II)、Cu (II)、ZrO (II)、Ba (II)等金属离子的同杂双核大环席夫碱配合物。采用傅里叶变换红外(FT-IR)、紫外可见、质谱、元素分析(CHN)、热重分析(TGA)、磁化率和摩尔电导率测量对配体和金属配合物进行了表征。利用B3LYP泛函方法进行DFT计算,得到了配体及其金属配合物的几何和电子性质,以支持实验数据。为了描述标题分子的反应性,我们测定了HOMO和LUMO能级以及Mulliken原子电荷。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
New Homo and Heterobinuclear Macrocyclic Complexes Bearing Isatine Structural Characterization, Thermal Study and DFT Calculations
A new metal-free macrocyclic Schiff base ligand bearing two metal cavities incorporated with two sets of N3O2 donor atoms derived from 2, 6-diaminopyridine and isatine was synthesized. The new ligand was used to prepare homo and hetero binuclear macrocyclic Schiff base complexes with Ni (II), Cu (II), ZrO (II) and Ba (II) metal ions. The ligand and metal complexes were characterized using Fourier transform infrared (FT-IR), UV–vis, mass spectroscopy, elemental analysis (CHN), thermo gravimetric analysis (TGA), magnetic susceptibility, and molar conductivity measurements. The DFT calculations using the B3LYP functional method have been applied to obtain the geometry and electronic properties of the ligand and its metal complexes to support the experimental data. To describe the reactivity of the title molecules, the HOMO and LUMO levels and Mulliken atomic charges were determined.
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