Статья

Sulfation of Diethylaminoethyl-Cellulose: QTAIM Topological Analysis and Experimental and DFT Studies of the Properties

Аleksandr S. KazachenkoInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaFeride AkmanVocational School of Food, Agriculture and Livestock, University of Bingöl, Bingöl 12000, TurkeyMouna MedimaghLaboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir, Monastir 5079, TunisiaNoureddine IssaouiLaboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir, Monastir 5079, TunisiaNatalya VasilievaInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaYuriy N. MalyarInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaIrina G. SudakovaInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaAnton KaracharovInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaAngelina V. MiroshnikovaInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaOmar M. Al-DossaryDepartment of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia

2021en

ABI

Аннотация

. It is shown that the use of a deep eutectic solvent leads to the side carbamation reactions. Amorphization of DEAE-cellulose during sulfation has been demonstrated using X-ray diffractometry. The geometric structure of a molecule in the ground state has been calculated using the density functional theory with the B3LYP/6-31G(d, p) basis set. The reactive areas of DEAE-cellulose and its sulfated derivatives have been analyzed using molecular electrostatic potential maps. The thermodynamic parameters (heat capacity, entropy, and enthalpy) of the target sulfation products have been determined. The HOMO-LUMO energy gap, Mulliken atomic charges, and electron density topology of the title compound have been calculated within the atoms in molecule theory.

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Идентификаторы

DOI: 10.1021/acsomega.1c02570

Цитирования и источники

Цитирований: 2Использованных источников: 0

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