Structural, electronic and vibrational properties of sulfated β--5 lignin model compounds: a DFT investigation
Aleksandr S. KazachenkoInstitute of Chemistry and Chemical Technology, Siberian Branch of the Russian Academy of Sciences, 660036 Krasnoyarsk, Russian FederationFeride AkmanVocational School of Food, Agriculture and Livestock, University of Bingöl, 12000 Bingöl, TurkeyUtkirjon HolikulovDepartment of Optics and Spectroscopy, Samarkand State University, 140104 Samarkand, UzbekistanА. JumabaevDepartment of Optics and Spectroscopy, Samarkand State University, 140104 Samarkand, UzbekistanYuriy N. MalyarInstitute of Chemistry and Chemical Technology, Siberian Branch of the Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
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Аннотация
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.
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