期刊论文

中文

中南林业科技大学学报

1673-923X

2007

27

3

117-119,140

10.3969/j.issn.1673-923X.2007.03.017

中南林业科技大学***基金资助项目（101-0624）；

本校为第一机构

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DMF和乙醇混合溶液(1:20,体积分散)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PM3方法进行结构优化计算和频率分析.Mulliken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 ...