Theoretical study on the cross-linking reaction mechanism of cellulose nanofibrils initiated by fluorine

Zhang, Hui; Du, Xinying; Deng, Chi; Shang, Yan; Yang, Hongda; Chen, Qingguo; Li, Ze-Sheng

doi:10.1016/j.jmgm.2022.108266

Cited by 5 publications

(3 citation statements)

References 19 publications

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“…The geometry optimizations and frequency calculations of all the stationary points, including the reactants, products and transition states were performed at the B3LYP/6-311 + G(d,p) level. This level was con rmed to be reasonable and suitable for the current study [22][23] . The minimum energy path (MEP) is obtained based on the intrinsic reaction coordinate (IRC) theory with a gradient step size of 0.05 amu 1/2 bohr.…”

Section: Methodsmentioning

confidence: 63%

Further revealing reaction mechanism on the oxidation behavior of the lignin model molecules

Dong,

Zhang,

et al. 2023

Computational and Theoretical Chemistry

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Section: Methodsmentioning

confidence: 63%

Further revealing reaction mechanism on the oxidation behavior of the lignin model molecules

Dong,

Zhang,

et al. 2023

Computational and Theoretical Chemistry

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“…In this paper, geometry optimization and frequency calculation of the reactants, transition states and products were carried out by using B3LYP method with 6‐311+G( d,p) basis set. This level was confirmed to be reasonable and suitable for the current study [27, 28]. Benzene, the skeleton structure of HOL, VOL and SOL, was used to calculate vibrational frequencies with various theoretical methods.…”

Section: Methodsmentioning

confidence: 84%

Theoretical investigation on the reaction mechanisms of O₂‐initiated gas‐phase oxidation of lignin model compounds

Dong,

Zhang,

et al. 2023

Int J of Quantum Chemistry

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Transforming renewable lignin into high value‐added chemicals is a forward‐looking strategy to address the resource waste caused by insufficient utilization of biomass resources. On this basis, studying the efficient conversion of lignin to aldehydes/acids and their reaction mechanisms has become an attractive topic. A systematic investigation of the gas‐phase oxidation reaction mechanisms of the three model compounds initiated by O2 was carried out at the atomic and molecular levels by using density functional theory (DFT). Further revealing of oxidation behavior on two reaction sites of phenolic hydroxyl group and hydroxymethyl group were accomplished in detail. The potential energy surface information of 21 possible reaction channels of two pathways were obtained at B3LYP/6‐311+G(d,p) level. The influence of substituent effects on the reaction energy barrier was estimated. The calculation results showed that the reactivity of phenolic hydroxyl group is stronger than that of hydroxymethyl group, because the reaction Gibbs potential barriers are lower by about 4.9–8.7 kcal/mol. The reaction energy barriers on phenolic hydroxyl group site and hydroxymethyl group site decrease with the increase of the number of methoxy groups. Revealing the oxidation processes of lignin model compounds will provide a deeper understanding on the reaction mechanism and provide theoretical support for further experimental research on the conversion of lignin into high value‐added chemicals.

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“…Cotton is composed of >90% cellulose (Liu 2018) compared to jute that is composed of around 60% cellulose and some appreciable amount of hemicellulose (Ivanovska et al 2020). Recent research has shown a cross-linking reaction between cellulose and fluorine, a major chemical element in transfluthrin, to form ester linkages (Zhang et al 2022). Such reactions could reduce the bioavailability of transfluthrin in cotton fabrics compared to jute.…”

Section: Discussionmentioning

confidence: 99%

Effects of transfluthrin-treated jute and cotton clothing against resistant and susceptible Aedes aegypti (Diptera: Culicidae) in a semifield system

Ahebwa,

Hii,

Neoh

et al. 2023

Journal of Medical Entomology

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Volatile pyrethroids exert a range of both lethal and behavioral effects on mosquitoes through the passive release of insecticides into the atmosphere. We investigated the protective efficacy (PE) of transfluthrin-treated jute (TI-jute) and cotton (TI-cotton) fabrics, worn at the back of a protective black vest, against laboratory-reared pyrethroid susceptible and resistant strains of Aedes aegypti (L.) in a semifield system (SFS). Each fabric (1,029 cm2) was treated with 1.79 mg/cm2 of transfluthrin as the intervention. Human landing collections were conducted by 2 collectors seated in designated treatment and control compartments of the SFS. The trials were conducted for 41 days, with 16 days partitioned into morning and evening phases. Furthermore, we examined blood feeding behavior and fecundity of the surviving mosquitoes post-exposure. Results showed that in the morning, the PE of TI-jute (49.4%) was higher than that of TI-cotton (36.8%). TI-jute demonstrated a lower PE of 9.6% against the transfluthrin-resistant strain. Remarkably, a significantly higher number of eggs were laid by the transfluthrin-resistant mosquitoes that survived the intervention (36.5 eggs/female) compared to the control group (11.8 eggs/female). These findings suggest that TI-jute can help protect against bites and alter the life traits of Ae. aegypti. The study highlights that the timing of the intervention during the day affected the efficacy of TI-jute and TI-cotton, while sublethal exposure to transfluthrin stimulated egg production in the resistant strain. These are critical challenges that warrant attention in vector control strategies. Investigating this phenomenon in mosquito reproduction necessitates future research at a molecular level.

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Theoretical study on the cross-linking reaction mechanism of cellulose nanofibrils initiated by fluorine

Cited by 5 publications

References 19 publications

Further revealing reaction mechanism on the oxidation behavior of the lignin model molecules

Further revealing reaction mechanism on the oxidation behavior of the lignin model molecules

Theoretical investigation on the reaction mechanisms of O₂‐initiated gas‐phase oxidation of lignin model compounds

Effects of transfluthrin-treated jute and cotton clothing against resistant and susceptible Aedes aegypti (Diptera: Culicidae) in a semifield system

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Theoretical study on the cross-linking reaction mechanism of cellulose nanofibrils initiated by fluorine

Cited by 5 publications

References 19 publications

Further revealing reaction mechanism on the oxidation behavior of the lignin model molecules

Further revealing reaction mechanism on the oxidation behavior of the lignin model molecules

Theoretical investigation on the reaction mechanisms of O2‐initiated gas‐phase oxidation of lignin model compounds

Effects of transfluthrin-treated jute and cotton clothing against resistant and susceptible Aedes aegypti (Diptera: Culicidae) in a semifield system

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Theoretical investigation on the reaction mechanisms of O₂‐initiated gas‐phase oxidation of lignin model compounds