Comparison of Experimental and Theoretical Data on the Structural and Electronic Characterization of Chitin and Chitosan

Title:Comparison of Experimental and Theoretical Data on the Structural and Electronic Characterization of Chitin and Chitosan

Volume: 5 Issue: 3

Author(s): Daniella S. Silva, Jorge A. M. Delezuk, Felipe A. La Porta, Elson Longo and Sergio P. Campana-Filho

Affiliation:

Keywords: Chitin, chitosan, FTIR, NMR, SEM, theoretical calculations, ultrasonication, XRD.

Abstract: Structural characterization of powdered samples of -chitin and chitosan is reported. β-chitin extracted from squid pens (Doryteuthis spp.) and chitosan produced by submitting beta-chitin to high intensity ultrasonication while suspended in 40% aqueous sodium hydroxide (NaOH). The samples were analyzed by field emission scanning electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction, and nuclear magnetic resonance spectroscopy. Targeting a better understanding of the experimental data, the repeating units occurring predominantly in chitin (2-acetamido-2-deoxy-D-glycopiranose) and chitosan (2- amino-2-deoxy-D-glycopiranose) were adopted as model systems to study their physical and chemical properties by means of Kohn–Sham density functional theory and time-dependent density functional theory calculations using B3LYP hybrid XC functional with the 6-31+G(d, p) basis set. A fundamental understanding of the structure and electronic properties of chitin and chitosan at the atomic scale is required for the future development of new technologies based on these biopolymers.

Cite this article as:

S. Silva Daniella, A. M. Delezuk Jorge, A. La Porta Felipe, Longo Elson and P. Campana-Filho Sergio, Comparison of Experimental and Theoretical Data on the Structural and Electronic Characterization of Chitin and Chitosan, Current Physical Chemistry 2015; 5 (3) . https://dx.doi.org/10.2174/187794680503160223163623