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本文用乙二胺与水杨醛衍生物在非水相中合成了一种新的双希夫碱配体,并通过元素分析、核磁、质谱和红外等方法进行了表征。采用Gaussian 03在DFT/B3LYP水平下进行理论研究。计算出分子总能量TE、分子最高占据轨道能E_(HOMO)、分子最低空轨道能E_(LUMO)、标准焓H~θ、标准自由能G~θ、恒容热熔Cv~θ、标准熵S~θ、零点能E_0、分子偶极矩μ、前线轨道能量差△E等热力学参数。优化了几何构型模拟出分子的部分重要键长((?))、键角(°)、二面角(°)等结构参数。经过Mulliken布居分析得到了原子的净电荷分布。计算出原子轨道对前线分子轨道的贡献(%)。通过对热力学参数、结构参数、原子净电荷布局和原子轨道对前线分子轨道贡献的总体探讨,表明目标分子具有较好的空间结构和较强的配位能力,是一个良好的配体;并且,它的生物活性很强,可以进一步进行抑菌性能和抗氧化性能等研究并且应用到各个领域。
In this paper, a novel double Schiff base ligand was synthesized from ethylenediamine and salicylaldehyde derivatives in non-aqueous phase and characterized by elemental analysis, NMR, MS and IR. Using Gaussian 03 at DFT / B3LYP theoretical level. The total molecular energy TE, the highest occupied molecular orbital E_ (HOMO), the lowest molecular orbital E LUMO, the standard enthalpy H ~ θ, the standard free energy G ~ θ, the constant capacitance Cv ~ θ, the standard entropy S ~ θ, zero energy E_0, molecular dipole moment μ, frontier orbital energy difference △ E and other thermodynamic parameters. The geometrical configuration is optimized to simulate the structural parameters of some important bond length (°), bond angle (°) and dihedral angle (°). After Mulliken’s population analysis, the net charge distribution of the atom was obtained. The contribution (%) of the atomic orbit to the frontier molecular orbitals is calculated. The general discussion on the contributions of thermodynamic parameters, structural parameters, atomic net charge distribution and atomic orbitals to the frontier molecular orbital indicates that the target molecule has a good spatial structure and strong coordination ability and is a good ligand. Moreover, Its biological activity is very strong, it can be further studied for antibacterial and antioxidant properties and applied to various fields.