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

Organic & Biomolecular Chemistry
Carlos Augusto Cabral KramerLuciene Santos de Carvalho

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.

References

Nov 13, 2003·Chemistry : a European Journal·Claudia CrestiniDimitris S Argyropoulos
Feb 18, 2005·Mathematical Medicine and Biology : a Journal of the IMA·J M OliverJ V Wood
Feb 7, 2007·The Journal of Physical Chemistry. a·Gang Zhang, Charles B Musgrave
Mar 12, 2010·Chemical Reviews·Joseph ZakzeskiBert M Weckhuysen
Dec 14, 2011·Journal of Computational Chemistry·Tian Lu, Feiwu Chen
Dec 26, 2013·Journal of the American Chemical Society·John D NguyenCorey R J Stephenson
Jun 19, 2014·Organic & Biomolecular Chemistry·Rajneesh Misra, Prabhat Gautam
May 15, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Tsung-Lung Li, Wen-Cai Lu
May 16, 2015·Reports on Progress in Physics·Kristian BerlandBengt I Lundqvist
Jan 7, 2016·Organic & Biomolecular Chemistry·Markus D KärkäsCorey R J Stephenson
Feb 18, 2016·Organic & Biomolecular Chemistry·J M Van RadenR Jasti
Feb 18, 2017·Journal of Molecular Modeling·Ángel Sánchez-GonzálezJ A Dobado
Mar 3, 2018·Organic & Biomolecular Chemistry·Ciaran W LahiveNicholas J Westwood
Feb 20, 2019·Frontiers in Chemistry·Gustav EmilssonAndreas Dahlin
Mar 29, 2019·Current Opinion in Biotechnology·John RalphWout Boerjan
Aug 17, 2019·Royal Society Open Science·Yasuyuki MatsushitaKazuhiko Fukushima

❮ Previous
Next ❯

Software Mentioned

Gaussian
Multiwfn
ELF
QTAIM

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.