Structural insights and antioxidant analysis of a tri-methoxy chalcone with potential as a diesel-biodiesel blend additive

Moreira, Cauã Apóstolo; Faria, Eduardo; Queiroz, Jaqueline E.; Duarte, Vitor S.; Gomes, Marcelo do Nascimento; Silva, da; Paula, Renata Layse G. de; Franco, Chris H. J.; Cavalcanti, Eduardo Homem de Siqueira; Aquino, Gilberto L. B.; Napolitano, Hamilton B.

doi:10.1016/j.fuproc.2021.107122

Cited by 14 publications

(16 citation statements)

References 92 publications

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“…The results, obtained from DFT technique, indicate a LUMO and HOMO energies calculated about, respectively, -119.8 KJ/mol and -685.2 kJ/mol. Thereby, the absolute difference between HOMO and LUMO (energy GAP) is 565.38 kJ/mol [33]. Several works indicate antioxidant potential associated to compounds that have GAP values close to those found for C18H18O4.…”

Section: Molecular Modeling Analysismentioning

confidence: 61%

“…Thus, it was produced a precipitate which was then subjected to vacuum filtration and crystallization applying absolute ethanol. A yellow powder was produced in 94%yield [33].…”

Section: Synthesis and Crystallizationmentioning

confidence: 99%

“…The C18H18O4 molecular conformation was elucidated through X-ray crystallographic methodology, with data obtained by MoKα radiation with a "Supernova" diffractometer, at a temperature of 293(2)K. From the data produced, the chemical structural model was solved and further refined with SHELXS [34] and SHELXL [35] software available on the OLEX2 [36] platform. The structure and its respective crystallographic data were deposited on the Cambridge Crystallographic Data Centre platform (CCDC) [37] under code 2080859 [33]. From data produced by theoretical calculations through the Density Functional Theory (DFT) [38], the values of HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) were calculated.…”

Section: Molecular Modeling Analysismentioning

confidence: 99%

“…The Table 1, extracted from Moreira et al (2022) [33], presents the Crystallographic information of C18H18O4 molecule. In turn, the Figure 3 represents its molecular structure where it is possible to observe the presence of three methoxyl functional groups attached to carbons 2, 13 and 14 on aromatic rings 1 and 2.…”

Section: Molecular Modeling Analysismentioning

confidence: 99%

“…The sample blended with C18H18O4 chalcone presented at test beginning a Modified Rancimat result of 28.9 hours. Moreira et al (2022) [33] performed a similar test using S10 B11 diesel, however using a lower concentration of C18H18O4 (0.03 mg/mL) and other biodiesel content (B11) in the their samples. They obtained as result a middle Modified Rancimat of 12.4 hours (50% smaller than demonstrated in this work for a chalcone concentration of 0.05 mg/mL and for S10 B20 diesel.…”

Section: Oxidation Stabilitymentioning

confidence: 99%

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Aplicação de Chalconas e Análogos com Aditivos Antioxidantes em Misturas de Diesel e Biodiesel

Faria¹,

Oliveira²,

Duarte³

et al. 2022

Blucher Engineering Proceedings

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The fossil fuels are precursors of a large share of pollutants gas emissions into atmosphere. Thus, there is a growing demand for renewable and less polluting energy sources. The biodiesel represents a promising alternative for Brazilian and global energy matrices diversification as well as for reducing the environmental impacts of internal combustion engines. However, the biodiesel using can generate some technical problems associated with its lower stability and greater susceptibility to degradation in relation to petroleum diesel. As an alternative to the aforementioned problems, additives improve the physicochemical properties maintenance for biodiesel and its blends with mineral diesel, during storage and transport operations. This work includes the structural, energetic and reactional analysis associated to a chalcone molecule that presented a potential application as additive for diesel/biodiesel blends. Stability tests of S10 B20 diesel blended with C18H18O4 chalcone, during storage for 140 days, indicated an increase of up 50% in the accelerated oxidation stability time by modified Rancimat test method in relation to lower concentrations of same compound, according to data extracted from literature. The GAP, calculated from HOMO and LUMO energy also indicate high reactional stability for C18H18O4, confirming its antioxidant potential and being in accordance with some information for other antioxidant compounds, recommended like fuel and oils antioxidant additives. The results also indicated antibacterial activity associated to C18H18O4 chalcone.

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Section: Molecular Modeling Analysismentioning

confidence: 61%

“…Thus, it was produced a precipitate which was then subjected to vacuum filtration and crystallization applying absolute ethanol. A yellow powder was produced in 94%yield [33].…”

Section: Synthesis and Crystallizationmentioning

confidence: 99%

Section: Molecular Modeling Analysismentioning

confidence: 99%

Section: Molecular Modeling Analysismentioning

confidence: 99%

Section: Oxidation Stabilitymentioning

confidence: 99%

See 3 more Smart Citations

Aplicação de Chalconas e Análogos com Aditivos Antioxidantes em Misturas de Diesel e Biodiesel

Faria¹,

Oliveira²,

Duarte³

et al. 2022

Blucher Engineering Proceedings

View full text Add to dashboard Cite

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Optimizing biodiesel production from waste with computational chemistry, machine learning and policy insights: a review

Osman,

Nasr,

Farghali

et al. 2024

Environ Chem Lett

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The excessive reliance on fossil fuels has resulted in an energy crisis, environmental pollution, and health problems, calling for alternative fuels such as biodiesel. Here, we review computational chemistry and machine learning for optimizing biodiesel production from waste. This article presents computational and machine learning techniques, biodiesel characteristics, transesterification, waste materials, and policies encouraging biodiesel production from waste. Computational techniques are applied to catalyst design and deactivation, reaction and reactor optimization, stability assessment, waste feedstock analysis, process scale-up, reaction mechanims, and molecular dynamics simulation. Waste feedstock comprise cooking oil, animal fat, vegetable oil, algae, fish waste, municipal solid waste and sewage sludge. Waste cooking oil represents about 10% of global biodiesel production, and restaurants alone produce over 1,000,000 m3 of waste vegetable oil annual. Microalgae produces 250 times more oil per acre than soybeans and 7–31 times more oil than palm oil. Transesterification of food waste lipids can produce biodiesel with a 100% yield. Sewage sludge represents a significant biomass waste that can contribute to renewable energy production.

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A comparative structural analysis of arylsulfonamide chalcones with potential as a biofuel additive

Vieira

Borges

Aguiar

et al. 2023

Journal of Molecular Structure

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Structural insights and antioxidant analysis of a tri-methoxy chalcone with potential as a diesel-biodiesel blend additive

Cited by 14 publications

References 92 publications

Aplicação de Chalconas e Análogos com Aditivos Antioxidantes em Misturas de Diesel e Biodiesel

Aplicação de Chalconas e Análogos com Aditivos Antioxidantes em Misturas de Diesel e Biodiesel

Optimizing biodiesel production from waste with computational chemistry, machine learning and policy insights: a review

A comparative structural analysis of arylsulfonamide chalcones with potential as a biofuel additive

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