Theoretical and experimental study of guar gum sulfation

Описание

Тип публикации: статья из журнала

Год издания: 2021

Идентификатор DOI: 10.1007/s00894-020-04645-5

Ключевые слова: dft, guar gum, structure, sulfated guar gum, sulfation

Аннотация: The synthesis of guar gum sulfates by a complex of sulfur trioxide with 1,4-dioxane was studied. The influence of temperature, process duration, and the volume of chlorosulfonic acid on the degree of substitution of guar gum sulfates was studied. The sulfation process has been optimized using the Box-Behnken design. It was shown thПоказать полностьюat the optimal conditions for sulfation of guar gum with a complex of sulfur trioxide-1.4-dioxane: temperature 60 °C, duration 2.9 h, and a volume of chlorosulfonic acid of 3.1 ml. Sulfate groups embedding into the structure of guar gum was confirmed by elemental analysis and FTIR. The initial and sulfated guar gum were also characterized by methods: X-ray diffraction, scanning electron microscopy, and gel permeation chromatography. Using X-ray diffraction, it was shown that amorphization of guar gum occurs during sulfation. Using scanning electron microscopy, it was shown that the morphology of guar gum changes in the process of sulfation. Using gel permeation chromatography, it was shown in the process of guar gum sulfation by a complex of sulfur trioxide with 1,4-dioxane, the molecular weight decreases from 600 to 176 kDa. The geometric parameters of all complexes were carried out by using the DFT/B3PW91 method with a 6-31 + G (d,p) basis set. These structures are optimized to predict the important properties of a theme. MEP with contour map has been performed to obtain the electronic properties. Frontier molecular orbital HOMO-LUMO orbital diagram has been obtained for different energy levels and their band gap energies have been computed. © 2021, The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature.

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Издание

Журнал: Journal of Molecular Modeling

Выпуск журнала: Vol. 27, Is. 1

Номера страниц: 5

ISSN журнала: 16102940

Издатель: Springer Science and Business Media Deutschland GmbH

Персоны

  • Kazachenko Aleksandr S. (RAS, Inst Chem & Chem Technol, Fed Res Ctr, Krasnoyarsk Sci Ctr,SB, Akad Gorodok 50-24, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Svobodny Av 79, Krasnoyarsk 660041, Russia)
  • Akman Feride (Univ Bingol, Vocat Sch Tech Sci, TR-12000 Bingol, Turkey)
  • Sagaama Abir (Univ Monastir, Lab Quantum & Stat Phys LR18ES18, Fac Sci, Monastir 5079, Tunisia)
  • Issaoui Noureddine (Univ Monastir, Lab Quantum & Stat Phys LR18ES18, Fac Sci, Monastir 5079, Tunisia)
  • Malyar Yuriy N. (RAS, Inst Chem & Chem Technol, Fed Res Ctr, Krasnoyarsk Sci Ctr,SB, Akad Gorodok 50-24, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Svobodny Av 79, Krasnoyarsk 660041, Russia)
  • Vasilieva Natalya Yu. (RAS, Inst Chem & Chem Technol, Fed Res Ctr, Krasnoyarsk Sci Ctr,SB, Akad Gorodok 50-24, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Svobodny Av 79, Krasnoyarsk 660041, Russia)
  • Borovkova Valentina S. (RAS, Inst Chem & Chem Technol, Fed Res Ctr, Krasnoyarsk Sci Ctr,SB, Akad Gorodok 50-24, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Svobodny Av 79, Krasnoyarsk 660041, Russia)