Paper Title:
Theoretical Studies on the Chemical Structure of Carboxymethyl Chitosan
  Abstract

The density functional theory (DFT) calculations explored the structural optimization and the frequency of N-carboxymethyl chitosan (N-CMCS) and O-carboxymethyl chitosan (O-CMCS). For the isomers, the calculations comparatively were performed. The charge distribution and frontier molecular orbit were analyzed by using the natural bond orbital (NBO) method. The results showed: the two rotational isomers a and b can stably exist, with the stability order a>b; N-carboxymethyl chitosan reaction active sites are concentrated in -OH and -NHCH2COOH, while O-carboxymethyl chitosan reaction active sites are concentrated in -NH2 and -CH2COOH; The water-soluble mechanism of carboxymethyl chitosan was investigated deeply, on the one hand, the presence of carboxymethyl of carboxymethyl chitosan had a tendency to ionize H+, on the other hand the carboxymethyl increased the distance and weakened the hydrogen bonds between molecules, even though Einstein shift H-bond is formed in the carboxymethyl chitosan molecules.

  Info
Periodical
Advanced Materials Research (Volumes 160-162)
Edited by
Guojun Zhang and Jessica Xu
Pages
1822-1827
DOI
10.4028/www.scientific.net/AMR.160-162.1822
Citation
X. Lu, J. Q. Xue, Y. J. Wang, W. B. Mao, M. Wu, J. X. Li, "Theoretical Studies on the Chemical Structure of Carboxymethyl Chitosan", Advanced Materials Research, Vols. 160-162, pp. 1822-1827, 2011
Online since
November 2010
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