Тип публикации: статья из журнала
Год издания: 2021
Идентификатор DOI: 10.35812/CelluloseChemTechnol.2021.55.05
Ключевые слова: density functional theory (dft), lignin, monolignols, sulfated lignin, sulfated monolignols
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, electrophilicitПоказать полностьюy 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.
Журнал: Cellulose Chemistry and Technology
Выпуск журнала: Vol. 55, Is. 1-2
Номера страниц: 41-54
ISSN журнала: 05769787
Издатель: Publishing House of the Romanian Academy