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<p>Results of quantum-chemical calculations on optimization of the structures of cellulose, chitin, and chitosan monomers, dimers, and tetramers by density functional theory using the B3LYP hybrid density functional and basis set 6-311+G(d,p) were analyzed. Optimization of the structure by the chosen method produced data on the dipole moment direction and magnitude, the total molecular energy, the molecular electron-density distribution, and the bond lengths and angles. The distribution of negative charge in the selected polysaccharides was shown to pass mainly through the carbon skeleton. Positively charged oxygen atoms were observed in the glucopyranose rings and in glycoside bonds. It was concluded based on the results that solvents consisting of cations and anions, e.g., ionic liquids, could be effective for the selected polysaccharides.</p>

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Quantum-Chemical Calculation of Electron Density Distributions and Structures of Cellulose, Chitin, and Chitosan Tetramers

  • 期刊论文

  • 发表日期：

    2025年5月1日

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  • E. S. Abramova,
  • A. A. Murav’ev,
  • N. P. Novoselov,
  • E. O. Petrova,
  • R. F. Vitkovskaya,
  • Yu. A. Skorik

摘要

Results of quantum-chemical calculations on optimization of the structures of cellulose, chitin, and chitosan monomers, dimers, and tetramers by density functional theory using the B3LYP hybrid density functional and basis set 6-311+G(d,p) were analyzed. Optimization of the structure by the chosen method produced data on the dipole moment direction and magnitude, the total molecular energy, the molecular electron-density distribution, and the bond lengths and angles. The distribution of negative charge in the selected polysaccharides was shown to pass mainly through the carbon skeleton. Positively charged oxygen atoms were observed in the glucopyranose rings and in glycoside bonds. It was concluded based on the results that solvents consisting of cations and anions, e.g., ionic liquids, could be effective for the selected polysaccharides.