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Citation: Xia Shu-ei, Sui Wei-ing, Chen Guo-hua, Xia Shao-u. Theoretical Studies on the Structures and the Vibration Spectra of Carboxymethylchitosan and Its Derivatives[J]. Acta Physico-Chimica Sinica, ;2002, 18(03): 248-252. doi: 10.3866/PKU.WHXB20020312 shu

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

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 Date: 13 August 2001
Available Online: 15 March 2002

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 od agreement with recent experimental results.
- Carboxymethylchitosan;Chitosan derivative;（2-ydroxyl-3-utoxyl）propyl-arboxymethylchitosan;Quantum chemical ab initio method;Vibration spectra
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