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Issue 25, 2014
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Properties and energetics for design and characterization of chitosan nanoparticles used for drug encapsulation

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Abstract

This work presents a theoretical study of the energetics, as well as the optical and mechanical properties of chitosan nanoparticles, supported by experimental findings. A thorough investigation, by means of all electron density functional theory, is performed on the effects of protonation of the ionic cross-linked polyanion tripolyphosphate on the interaction energies with chitosan oligomers. Depending on the protonation of chitosan and the relative orientation, the interaction energies of chitosan with tripolyphosphate are computed as 12.3 kcal mol−1 (H4P3O10), 15.4 kcal mol−1 (H3P3O102−), 17.7 kcal mol−1 (H2P3O103−), 30.8 kcal mol−1 (HP3O104−), and 68.3 kcal mol−1 (P3O105−, before proton transfer), 21.2 kcal mol−1 (after proton transfer). The reported theoretical IR and UV/Vis spectra are in good agreement with the corresponding experimental spectra. Through vibrational analysis modes are identified and assigned to prominent peaks. The calculated value for the Young's modulus of (protonated) chitosan oligomers is 115 GPa, while for crystalline (unprotonated) chitosan it is 79.6 GPa. These values are compared with experimental ones.

Graphical abstract: Properties and energetics for design and characterization of chitosan nanoparticles used for drug encapsulation

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Publication details

The article was received on 12 Dec 2013, accepted on 18 Feb 2014 and first published on 20 Feb 2014


Article type: Paper
DOI: 10.1039/C3RA47572G
Citation: RSC Adv., 2014,4, 12653-12661
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    Properties and energetics for design and characterization of chitosan nanoparticles used for drug encapsulation

    E. N. Koukaras, S. A. Papadimitriou, D. N. Bikiaris and G. E. Froudakis, RSC Adv., 2014, 4, 12653
    DOI: 10.1039/C3RA47572G

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