Theoretical studies on the structures and the vibration spectra of carboxymethylchitosan and its derivatives
Xia, SW; Sui, WP; Chen, GH; Xia, SW
| HERO ID | 4854470 |
|---|---|
| In Press | No |
| Year | 2002 |
| Title | Theoretical studies on the structures and the vibration spectra of carboxymethylchitosan and its derivatives |
| Authors | Xia, SW; Sui, WP; Chen, GH; Xia, SW |
| Journal | Acta Physico - Chimica Sinica |
| Volume | 18 |
| Issue | 3 |
| Page Numbers | 248-252 |
| 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 derivatives(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. |
| Doi | 10.3866/PKU.WHXB20020312 |
| Wosid | WOS:000181098100012 |
| Is Certified Translation | No |
| Dupe Override | No |
| Is Public | Yes |
| Keyword | carboxymethylchitosan; chitosan derivative; (2-hydroxyl-3-butoxyl)propylcarboxymethylchitosan; quantum chemical ab initio method; vibration spectra |