FTIR signal assignment in Chitin using density functional theory calculations – A monomer approximation

Abstract

Density functional theory (DFT) calculations are performed on Chitin to investigate the geometry and vibrational properties under monomer approximation. Vibrational spectra of chitin have been analysed using the DFT monomer approach, and complete assignments of experimental FTIR signals are being reported in the present work. DFT calculations with the 6-311G basis set produces results for vibrational modes that reasonably agree with the experimental FTIR results.