Studies On Some Thiazolidinones As Antioxidants For Local Base Oil

Mohammed, Hoda A.; Attia, Sayed K.; Nessim, M.I.; Shaaban, Mohamed E.B.; El-Bassoussi, A. A.

doi:10.21608/ejchem.2019.6662.1560

Cited by 5 publications

(8 citation statements)

References 17 publications

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“…In the gas phase, both chalcones present practically the same value of E GAP , indicating that the two chalcones possibly tend to have similar kinetic stability. These values found for E GAP are similar to those of the compounds used to preserve the oxidative capacities of fuels, such as BHT ( E GAP = 546.1 kJ/mol), toluene derivatives ( E GAP = 477.8 kJ/mol), and thiazolidinone ( E GAP = 481.8 kJ/mol) . These results indicate that the chalcone presented has kinetic stability similar to the other additives used.…”

Section: Resultssupporting

confidence: 70%

Comparative Study of Chalcones and Their Potential as Additives for Biofuels

et al. 2020

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The use of fossil fuels represents a large part of the world’s energy availability. The burning of these fuels is related to several global problems. They are nonrenewable sources of energy, and therefore, there is a growing demand for new renewable fuels with less environmental impact, such as biofuels. Although there are some problems related to biofuels, such as low oxidation stability and less energy availability, additives can be used to preserve their properties. To this end, a comparative study was carried out between two chalcones that presented good values of calorific power. This study contains structural analysis, theoretical calculations, and energy analysis, in order to understand the structural differences, as well as the supramolecular arrangement and physical–chemical properties. The evaluated results can contribute to the characterization of these chalcones as potential additives and support future studies.

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Section: Resultssupporting

confidence: 70%

Comparative Study of Chalcones and Their Potential as Additives for Biofuels

et al. 2020

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“… 95 − 97 Additionally, the HOMO and LUMO are related to excitation energies and GAP energy ( E GAP = E LUMO – E HOMO ) in some situations can be an indicator of kinetic stability (large GAP values are associated with kinetic stability). 98 − 107 For some compounds used to preserve fuels properties, this parameter is described in the literature (toluene derivative [ E GAP = 114.1 kcal/mol], 108 butylated hydroxytoluene [ E GAP = 130.5 kcal/mol], 109 thiazolidinone [ E GAP = 115.1 kcal/mol], 110 ether molecules [ E GAP = 96.7 kcal/mol] 111 ). Note that, according to the GAP values, the molecules analyzed in this work are kinetically more stable (BH I 175.1 kcal/mol, BH II 180 kcal/mol, BH III 175.17 kcal/mol).…”

Section: Resultsmentioning

confidence: 99%

“…The difference in the calorific values between BH I , II , and III is related to their supramolecular arrangement formed by chemical energy interactions presented in these compounds. MEP calculation indicates the carbonyl group’s region where the burning reactions can occur, which can be involved with higher energy values. − Additionally, the HOMO and LUMO are related to excitation energies and GAP energy ( E GAP = E LUMO – E HOMO ) in some situations can be an indicator of kinetic stability (large GAP values are associated with kinetic stability). − For some compounds used to preserve fuels properties, this parameter is described in the literature (toluene derivative [ E GAP = 114.1 kcal/mol], butylated hydroxytoluene [ E GAP = 130.5 kcal/mol], thiazolidinone [ E GAP = 115.1 kcal/mol], ether molecules [ E GAP = 96.7 kcal/mol]). Note that, according to the GAP values, the molecules analyzed in this work are kinetically more stable (BH I 175.1 kcal/mol, BH II 180 kcal/mol, BH III 175.17 kcal/mol).…”

Section: Resultsmentioning

confidence: 99%

Cyclohexanone-Based Chalcones as Alternatives for Fuel Additives

et al. 2022

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The use of small molecules, such as chalcones and their derivatives, for more efficient fuels is in increasing demand due to environmental factors. Here, three crystal structures (BH I , II , and III ) of cyclohexanone-based chalcones were synthesized and described by single-crystal X-ray diffraction and Hirshfeld surface analysis. The supramolecular modeling analysis on the hyperconjugative interaction energies and QTAIM analysis at the ωB97XD/6-311++G(d,p) level of theory were carried out to analyze the intermolecular interactions in the solid-state. The structure–property relationship, frontier molecular orbital, molecular electrostatic potential, and the experimental calorific value analysis show that the three compounds are a good alternative to be used as an additive for some fuels. Our findings represent a further step forward in the development of cheaper and more efficient fuel additives and pose an opportunity for further investigation on similar analogues.

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“…Mohammed et al 66 evaluated the efficiency of five thiazolidinone molecules as antioxidant additives for base oils, finding satisfactory results after evaluating the values of total acidity number (TAN) and kinematic viscosity. The five molecules have GAP values ranging from 3.197 to 4.993 eV, which are equivalent to 308.5−481.8 kJ/mol.…”

Section: Experimental and Computational Proceduresmentioning

confidence: 99%

New Halogen Chalcone with Potential for Application in Biofuels

Faria

Duarte

Silva³

et al. 2020

Energy Fuels

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Fossil fuels, which represent an important villain for the terrestrial ecosystem, are non-renewable sources of energy, which prompt many discussions about how long petroleum will remain available for use. As an alternative, new energy sources have been explored, including biofuels, such as biodiesel and ethanol. However, their use can raise some problems, such as lower storage stability associated with poor oxidation stability and lower energy availability, which affect consumption, emissions, and energy efficiency. In this context, a comprehensive study with structural description, theoretical calculations, and calorific power test was performed for a new halogen chalcone 4-(4-chlorophenyl)-1-[4-(2-oxo-2-phenylethoxy)phenyl]butan-2-one to understand its supramolecular arrangement and physicochemical properties. The structural description was carried out by X-ray diffraction with the contribution of Hirshfeld surfaces. The theoretical calculations were carried out using density functional theory with the contribution of calorific power determined by a calorimetric pump. All observed results characterize the new chalcone as a potential additive for biofuels.

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Studies On Some Thiazolidinones As Antioxidants For Local Base Oil

Cited by 5 publications

References 17 publications

Comparative Study of Chalcones and Their Potential as Additives for Biofuels

Comparative Study of Chalcones and Their Potential as Additives for Biofuels

Cyclohexanone-Based Chalcones as Alternatives for Fuel Additives

New Halogen Chalcone with Potential for Application in Biofuels

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