Computer simulation of sulfated chitosan derivatives

被引：1

作者：

Burkhanova, N. J. ^{[1
]}

Nurgaliev, I. N. ^{[1
]}

Rakhmanova, V. N. ^{[1
]}

Rashidova, S. Sh ^{[1
]}

机构：

[1] Acad Sci Uzbek, Inst Polymer Chem & Phys, Tashkent 100128, Uzbekistan

来源：

INTERNATIONAL JOURNAL OF COMPUTATIONAL MATERIALS SCIENCE AND ENGINEERING | 2023年 / 12卷 / 01期

关键词：

Computer simulation; chitosan; sulfated chitosan; chemical modification; quantum-chemical method; DENSITY-FUNCTIONAL THEORY; CHITIN; REACTIVITY; CELLULOSE;

D O I：

10.1142/S2047684122500142

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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 the DTF. The energy gap (Delta E), electronegativity (chi), electron affinity (EA), chemical potential (mu), ionization potential (IP), hardness (eta), softness (sigma), electrophilicity index (omega), and maximum charge transfer index (N-max) were obtained by the R3LYP/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.

引用

页数：12

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