| Abstrakt: |
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] |
