JOURNAL ARTICLE

Computer simulation of sulfated chitosan derivatives.

  • Published In: International Journal of Computational Materials Science & Engineering, 2023, v. 12, n. 1. P. 1 1 of 3

  • Database: Applied Science & Technology Source Ultimate 2 of 3

  • Authored By: Burkhanova, N. J.; Nurgaliev, I. N.; Rakhmanova, V. N.; Rashidova, S. Sh. 3 of 3

Abstract

In recent years, use of chitosan (CS) nanoparticles as nanocarriers received much attention due to their bio-degradability, biocompatibility and non-toxicity. Water-soluble sulfated CS derivatives are widely used as anticoagulant and antiviral drugs. The chitosan sulfates (CSS) containing one-to-three sulfate groups were investigated using 0the DTF. The energy gap (Δ E) , electronegativity (χ), electron affinity (EA), chemical potential (μ) , ionization potential (IP), hardness (η) , softness (ς) , electrophilicity index (ω) , and maximum charge transfer index (N max) were obtained by the B3LYP/6-31++G(d,p) method. The electronic and thermodynamic properties, Mulliken atomic charges of sulfated chitosan with different contents of sulfate groups were obtained using the B3LYP/6-31++G(d,p) method. [ABSTRACT FROM AUTHOR]

Additional Information

  • Source:International Journal of Computational Materials Science & Engineering. 2023/03, Vol. 12, Issue 1, p1
  • Document Type:Article
  • Subject Area:Computer Science
  • Publication Date:2023
  • ISSN:20476841
  • DOI:10.1142/S2047684122500142
  • Accession Number:162295995
  • Copyright Statement:Copyright of International Journal of Computational Materials Science & Engineering is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

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