N,N′-二(对硝基苯基)-2,2-′(对苯二氧基)二乙酰胺的合成、结构及计算  

Synthesis and Quantum Chemical Study of Amide-type Acyclic Polyether N,N'-Bis(p-nitrophenyl)-2,2'-(p-phenylenedioxy) diacetamide

作　　者：梁娟[1] 邢伟一[1] 

机构地区：[1]中南林业科技大学生命科学与技术学院,湖南长沙410004

出　　处：《中南林业科技大学学报》2007年第3期117-119,140,共4页Journal of Central South University of Forestry & Technology

基　　金：中南林业科技大学人才引进基金资助项目(101-0624)

摘　　要：以对硝基苯基氯乙酰胺和对苯二酚为原料,在丙酮溶液中反应合成了N,N′-二(对硝基苯基)-2,2-′(对苯二氧基)二乙酰胺.在室温下采用自然扩散溶剂DM F和乙醇混合溶液(1∶20,体积分数)得到了适合于X射线衍射分析的单晶体.依据晶体结构数据建立了分子结构模型,并利用量子化学半经验PM 3方法进行结构优化计算和频率分析.M u lliken电荷布居分析表明分子中醚氧原子和羰基氧原子上都带有大量负电荷,并且与分子内的氢原子之间有氢键作用.An amide-type acyclic polyether, N, N＇-Bis （p-nitrophenyl）-2,2＇- （p-phenylenedioxy） diacetamide, was synthesized, and its structure was determined by X-ray diffraction. The geometry and electronic structure of the amid-type acyclic polyether ligand was studied by using PM3, a semi-empirical method of quantum chemistry based on the crystal structure. The frequency calculation was also conducted to test the stability of the optimized structure. The analysis of Mulliken populations indicates that there are negative charges on O3, O4, O5 and O6, and there are interactions between these oxygen atoms and the hydrogen atoms by a hydrogen bond.

关 键 词：开链冠醚 乙酰胺 晶体结构 量子化学 PM3 

分 类 号：O621[理学—有机化学]