Theoretical Study for the Interaction of Chitosan and Sulfate
Choosing the basis of 6-311++G (d. p) with chitosan as its model, we use the density functional B3LYP method to optimize the structure and calculate the energy for the chitosan and sulfate. We study the adsorption for the sulfate from different adsorption point (amidogen, hydroxide and carbon-ring) with or without the protonation of chitosan amidogen. Through a comparative analysis of the bond-lengths, bond-angles, charges and binding energies before and after the interaction of chitosan and sulfate, we find that the adsorption of chitosan for sulfate is mainly the adsorption of amidogen after protonation. The adsorption mode is the combination of sulfate with two amidogens after protonation.
Hyungsun Kim, Jian Feng Yang, Chuleol Hee Han, Somchai Thongtem and Soo Wohn Lee
J. Q. Xue et al., "Theoretical Study for the Interaction of Chitosan and Sulfate", Materials Science Forum, Vol. 695, pp. 158-161, 2011