Issue 30, 2020

Influence of phenylpropanoid units of lignin and its oxidized derivatives on the stability and βO4 binding properties: DFT and QTAIM approach

Abstract

Obtaining lignin products is currently one of the great challenges, mainly because of its stable and poorly reactive structure. This work used a DFT and QTAIM approach, seeking to understand the influence of lignin structure on the reactivity and βO4 binding properties of 18 model structures. The computational modeling used confirmed that lignins derived from more oxygenated monomers have a smaller HOMO–LUMO gap, and therefore are less stable. In the developed study, the replacement of alpha hydroxyl with a carbonyl was able to abruptly change the electron topology, reducing binding energy in βO4 indicating which SHOX model is more susceptible to breakage.

Graphical abstract: Influence of phenylpropanoid units of lignin and its oxidized derivatives on the stability and βO4 binding properties: DFT and QTAIM approach

Supplementary files

Article information

Article type
Paper
Submitted
05 ஜூன் 2020
Accepted
10 ஜூலை 2020
First published
15 ஜூலை 2020

Org. Biomol. Chem., 2020,18, 5897-5905

Influence of phenylpropanoid units of lignin and its oxidized derivatives on the stability and βO4 binding properties: DFT and QTAIM approach

C. A. C. Kramer, A. R. L. da Silva and L. S. de Carvalho, Org. Biomol. Chem., 2020, 18, 5897 DOI: 10.1039/D0OB01171A

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