物理化学学报 >> 2002, Vol. 18 >> Issue (03): 248 -252 .doi: 10.3866/PKU.WHXB20020312

研究论文 上一篇    下一篇

羧甲基壳聚糖衍生物及其振动光谱的理论研究

夏树伟;隋卫平;陈国华;夏少武   

  1. 青岛海洋大学化学化工学院,青岛 266003;济南大学化学系,济南 250002;青岛化工学院应用化学系,青岛 266042
  • 收稿日期:2001-08-13 修回日期:2001-12-10 发布日期:2002-03-15
  • 通讯作者: 陈国华 E-mail:ghchen@ouqd.edu.cn

Theoretical Studies on the Structures and the Vibration Spectra of Carboxymethylchitosan and Its Derivatives

Xia Shu-ei;Sui Wei-ing;Chen Guo-hua;Xia Shao-u   

  1. College of Chemistry and Chemical Engineering, Ocean University of Qingdao, Qingdao 266003;Department of Chemistry, University of Jinan, Jinan 250002;Department of Applied Chemistry, Qingdao Institute and Chemical Technology,Qingdao 266042
  • Received:2001-08-13 Revised:2001-12-10 Published:2002-03-15
  • Contact: Chen Guo-hua E-mail:ghchen@ouqd.edu.cn

摘要: 用量子化学从头算STO3G法研究了羧甲基壳聚糖及其衍生物的结构和稳定性,计算结果表明:1)壳聚糖单体经羧甲基化后,得到2种可能的产物,其中羧甲基在壳聚糖单体2位氨基上的取代产物较6位羟基上的取代产物稳定; 2)以羧甲基壳聚糖为母体经加成反应,得到羧甲基壳聚糖衍生物(2羟基3丁氧基)丙基羧甲基壳聚糖的2个异构体, 其中构型1更稳定.在优化构型的基础上,计算所得的构型1的振动光谱与实验结果相吻合.

关键词: 羧甲基壳聚糖, 壳聚糖衍生物, (2-羟基-3-丁氧基)丙基-羧甲基壳聚糖, 量子化学从头算, 振动光谱

Abstract: The structures and stabilities of carboxymethylchitosan and its derivatives were studied by using quantum chemical ab initio method. The calculated results indicated that the structure of carboxymethylchitosan in which the 2 site amino group of chitose(see Fig.2) was substituted by ethyloic was more stable than that in which 6 site hydroxyl group was substituted(see Fig.3). Between two isomers of carboxymethylchitosan deriva tives(i.e.(2hydroxyl3butoxyl)propylcarboxymethylchitosan, see Fig.4), isomer 1 was more stable than isomer 2. By using the optimized geometries, the vibration spectra of isomer 1 was calculated. And it was in good agreement with recent experimental results.

Key words: Carboxymethylchitosan, Chitosan derivative, (2-ydroxyl-3-utoxyl)propyl-arboxymethylchitosan, Quantum chemical ab initio method, Vibration spectra