丹皮酚缩乙二胺席夫碱还原产物的合成及量化计算研究

以丹皮酚和乙二胺为原料合成席夫碱，经硼氢化钠还原得标题化合物，收率为67.2％；通过元素分析以及红外波谱对标题化合物进行表征。使用Hyperchem7.0程序，用半经验方法计算了化合物分子中能量分布、主要键长、键角以及主要原子的净电荷分布。计算结果分析表明，分子中主要原子之间的键长、键角基本在正常的范围内；负电荷主要集中于氧原子和氮原子上，分子呈现最优化的结构并具体一定的稳定性。

Synthesis and Quantum Chemistry Study of Deoxidization Compound from Paeonol-Ethylenediamine Schiff Base

The Schiff base were synthesized by condensation of paeonol with ethylenediamine. It was deoxidized by sodium borohydride, yield 67.2 %. The structure of the title complex were confirmed by elemental analysis and IR spectroscopy. The energies, bound lengths, bound angles and the net charges of main atom in the title compound were calculated by using software HyperChem 7.0 in half experience method. The result of calculation showed that the most of the bond lengths and angles in the system were in the the normal range, negative charge mainly concentrate on oxygen and nitrogen atoms. The molecular structure was stabilized and it was displayed the optimum structure.