A density functional theory study of sulfated monolignols: P-coumaril and coniferyl alcohols

Akman Feride; Kazachenko Aleksandr S.; Malyar Yuriy N.

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База данных: Каталог библиотеки СФУ

Библиографическое описание: A density functional theory study of sulfated monolignols: P-coumaril and coniferyl alcohols / F. Akman, A. S. Kazachenko, Y. N. Malyar. - Текст : непосредственный // Cellul Chem Technol. - 2021. - Vol. 55, Is. 1-2. - P. 41-54. - Cited Reference Count: 45. - ISSN ISSN- 576, DOI 10.35812/CelluloseChemTechnol.2021.55.05.

Аннотация: In the present study, sulfated mono- and disubstituted monolignols (p-coumaril, coniferyl alcohols) were investigated by the density functional theory method (DFT/B3LYP) with a 6-311+G (d, p) basis set. New data on these compounds were obtained: optimal configuration, FTIR, 1H and 13C NMR spectra, electronegativity, electrophilicity index, softness HОMО-LUMО analysis and molecular electrostatic potential. The obtained theoretical FTIR and NMR spectra are in good agreement with the experimental data presented in the literature. Based on the results of the study of theoretical 13C NMR spectra, it was shown the introduction of sulfate groups into monolignols shifts the chemical shift towards larger values. According to HОMО-LUMО analysis, the lowest energy gap corresponds to monosulfated coniferyl alcohol. The analysis of the molecular electrostatic potential evidences that the sulfated monolignols contain regions with both nucleophilic reactivity and electrophilic reactivity. © 2021 Editura Academiei Romane. All rights reserved.

Год издания: 2021

Авторы: Akman Feride , Kazachenko Aleksandr S. , Malyar Yuriy N.

Издательство: Publishing House of the Romanian Academy

Источник: Cellulose Chemistry and Technology

Выпуск: Vol. 55, Is. 1-2

Номера страниц: 41-54

Держатель оригинала документа: University of Bingöl, Vocational School of Technical Sciences, Bingöl, 12000, Turkey, Institute of Chemistry and Chemical Technology SB RAS, Federal Research Center “Krasnoyarsk Science Center SB RAS”, Akademgorodok, 50/24, Krasnoyarsk, 660036, Russian Federation, Siberian Federal University, Svobodny av., 79, Krasnoyarsk, 660041, Russian Federation

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A density functional theory study of sulfated monolignols: P-coumaril and coniferyl alcohols
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