Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-950 Wrocław, 2, P.O. Box 937, Poland.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Aug 15;79(4):758-66. doi: 10.1016/j.saa.2010.08.050. Epub 2010 Sep 25.
The N-(4-nitrophenyl)-β-alanine in crystalline form directly by the addition of 4-nitroaniline to the acrylic acid in aqueous solution has been obtained. The title β-alanine derivative crystallizes in the P2(1)/c space group of monoclinic system with four molecules per unit cell. The X-ray geometry of β-alanine derivative molecule has been compared with those obtained by molecular orbital calculations corresponding to the gas phase. In the crystal the molecules related by an inversion center interact via symmetrically equivalent O-H···O hydrogen bonds with O···O distance of 2.656(2) Å forming a dimeric structure. The dimers of β-alanine derivative weakly interact via N-H···O hydrogen bonds between the H atom of β-amine groups and one of O atom of nitro groups. The room temperature powder vibrational (infrared and Raman) measurements are in accordance with the X-ray analysis. In aqueous solution of 4-nitroaniline and acrylic acid, the double CC bond of vinyl group of acrylic acid breaks as result of 4-nitroaniline addition.
N-(4-硝基苯基)-β-丙氨酸以晶体形式直接由 4-硝基苯胺添加到丙烯酸钠水溶液中得到。标题β-丙氨酸衍生物在晶胞中有四个分子，属于单斜晶系 P2(1)/c 空间群。β-丙氨酸衍生物分子的 X 射线几何结构已与气相相应的分子轨道计算结果进行了比较。在晶体中，通过对称等效的 O-H···O 氢键相互作用，相关的分子通过中心对称相互作用，O···O 距离为 2.656(2)Å，形成二聚体结构。β-丙氨酸衍生物的二聚体通过β-胺基氢原子和硝基氧原子之间的 N-H···O 氢键弱相互作用。室温粉末振动（红外和拉曼）测量与 X 射线分析一致。在 4-硝基苯胺和丙烯酸钠的水溶液中，由于 4-硝基苯胺的加入，丙烯酸钠的双键 CC 键断裂。
