对苯二甲酸二苯甲酰肼的合成工艺、热稳定性及其理论研究

Synthetic process,thermal stability and theoretical analysis of N,N'-bis(benzoyl) p-phthalic acid dihydrazide

对苯二甲酸经酰化反应得到对苯二酰氯,再与苯甲酰肼反应,合成芳香族双酰胺化合物对苯二甲酸二苯甲酰肼,借助FTIR和~1H NMR技术对产物进行了结构表征。当苯甲酰肼与对苯二酰氯反应摩尔比为3∶1,反应时间1.5 h,反应温度70℃,产率最高达93.5%。热失重分析表明,产物热分解由三个阶段组成,具有良好的热稳定性。DMol3密度泛函计算获取了产物最佳几何结构、前线轨道能量以及相关的热力学参数。

N,N'-bis( benzoyl) p-phthalic acid dihydrazide was synthesized from benzoyl hydrazine and 1,4-benzenedicarbonyl chloride which was deprived from p-phthalic acid via acylation. The structure was characterized by FTIR and ~1 H NMR. The influence of the reaction time and reaction temperature to the yields of the product was discussed,molar ratio of benzoyl hydrazine: 1,4-benzenedicarbonyl chloride 3∶ 1,reaction time 1. 5 h,reaction temperature 70 ℃,the yield was 93. 5%. TGA test showed good thermal stability of the product,and there existed three thermal decomposition stages. And the optimization geometric structure,frontier molecular orbital energy and thermal parameters of the product were obtained using DMol3.