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• W2764272964 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. Keywords: Chitin, chitosan, FTIR, NMR, SEM, theoretical calculations, ultrasonication, XRD." @default.
• W2764272964 created "2017-10-20" @default.
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• W2764272964 date "2016-02-23" @default.
• W2764272964 modified "2023-09-25" @default.
• W2764272964 title "Comparison of Experimental and Theoretical Data on the Structural and Electronic Characterization of Chitin and Chitosan" @default.
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• W2764272964 doi "https://doi.org/10.2174/187794680503160223163623" @default.
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