Theoretical research of SWCN with chitosan dimer using vibrational spectroscopy

The structural parameters and vibrational IR and Raman spectra of the molecular unit of the chitosan polymer, chitosan dimer, and chitosan dimer in complex with SWCN fragment were calculated. It is shown that the interaction of the chitosan dimer with SWCNTs leads to a change in the valence angle of the COS linking the elementary units of the chitosan biopolymer and the valence angle of the hydrogen bond bridge C ... .NO. In the IR spectra, an increase in the intensity of the absorption bands in the region of ~1000 cm-1 is observed, and in the Raman spectra – an increase in the intensity of the lines in the low-frequency region of ~400-600 cm-1.