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Structural, electronic and vibrational properties of sulfated β--5 lignin model compounds: a DFT investigation

Aleksandr S. Kazachenko 1, 2, 3, 4
Aleksandr S. Kazachenko
, 
Feride Akman 5
Feride Akman
, 
Utkirjon Holikulov 6
Utkirjon Holikulov
, 
Abduvakhid Jumabaev 6
Abduvakhid Jumabaev
, 
Yuriy N. Malyar 2
Yuriy N. Malyar
1 M. F. Reshetnev Siberian State University of Science and Technology, 660037 Krasnoyarsk, Russian Federation
3 Siberian Federal University, 660041 Krasnoyarsk, Russian Federation
4 V. F. Voino-Yasenetsky Krasnoyarsk State Medical University, 660022 Krasnoyarsk, Russian Federation
5 Vocational School of Food, Agriculture and Livestock, University of Bingöl, 12000 Bingöl, Turkey
6 Department of Optics and Spectroscopy, Samarkand State University, 140104 Samarkand, Uzbekistan
10.71267/mencom.7910
Published 2026-03-24
Communication , Volume 36, Issue 3, 260-263
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Kazachenko A. S. et al. Structural, electronic and vibrational properties of sulfated β--5 lignin model compounds: a DFT investigation // Mendeleev Communications. 2026. Vol. 36. No. 3. pp. 260-263.
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Kazachenko A. S., Akman F., Holikulov U., Jumabaev A., Malyar Y. N. Structural, electronic and vibrational properties of sulfated β--5 lignin model compounds: a DFT investigation // Mendeleev Communications. 2026. Vol. 36. No. 3. pp. 260-263.
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TY - JOUR
DO - 10.71267/mencom.7910
UR - https://mendcomm.colab.ws/publications/10.71267/mencom.7910
TI - Structural, electronic and vibrational properties of sulfated β--5 lignin model compounds: a DFT investigation
T2 - Mendeleev Communications
AU - Kazachenko, Aleksandr S.
AU - Akman, Feride
AU - Holikulov, Utkirjon
AU - Jumabaev, Abduvakhid
AU - Malyar, Yuriy N.
PY - 2026
DA - 2026/03/24
PB - Mendeleev Communications
SP - 260-263
IS - 3
VL - 36
ER -
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@article{2026_Kazachenko,
author = {Aleksandr S. Kazachenko and Feride Akman and Utkirjon Holikulov and Abduvakhid Jumabaev and Yuriy N. Malyar},
title = {Structural, electronic and vibrational properties of sulfated β--5 lignin model compounds: a DFT investigation},
journal = {Mendeleev Communications},
year = {2026},
volume = {36},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.71267/mencom.7910},
number = {3},
pages = {260--263},
doi = {10.71267/mencom.7910}
}
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Kazachenko, Aleksandr S., et al. “Structural, electronic and vibrational properties of sulfated β--5 lignin model compounds: a DFT investigation.” Mendeleev Communications, vol. 36, no. 3, Mar. 2026, pp. 260-263. https://mendcomm.colab.ws/publications/10.71267/mencom.7910.

Keywords

DFT
FTIR
HOMO--LUMO
lignin
lignin model compounds
sulfated lignin

Abstract

Using the B3LYP/6-31G(d,p) DFT method, the structural, electronic and vibrational properties of the β--5 lignin model compound and its sulfated derivatives were investigated. The introduction of sulfate groups was found to increase the electrophilicity and chemical softness of the molecules, shift the electron density toward the sulfate groups and create extensive negatively charged regions, thereby enhancing intermolecular interactions and improving solubility. These changes make sulfated lignin derivatives promising for applications in green chemistry, pharmaceuticals and functional biomaterials.

Funders

Ministry of Education and Science of the Russian Federation
FWES-2026-0011

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