A Spectroscopic Approach to Compare the Quantum Chemical Calculations and Experimental Characteristics of Some Organic Molecules; Benzene, Toluene, P-Xylene, P-Toluidine

Kınaytürk, Neslihan Kaya; Kalaycı, Taner; Tunalı, Belgin; Altuğ, Deniz Türköz

doi:10.2139/ssrn.4142111

Cited by 2 publications

(1 citation statement)

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“…Aromatic compounds in the wavenumber range of 3000-3150 cm −1 show optical activity due to the stretching vibrations of =C-H bonds. The possibility of benzene formation seems likely due to the high temperature and hydrogen deficiency in the process [36].…”

Section: Polyolefin Thermogravimetric Analysismentioning

confidence: 99%

Polyolefin Pyrolysis in Multilayer Fluidized Beds: An Innovative Approach to Obtain Valuable Alternative Fuels

Żukowski,

Leski,

Berkowicz-Płatek

et al. 2024

Energies

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This paper presents the application of two versions of the multilayer fluidized bed made out of two materials with significantly different densities. The first type of fluidized bed was composed of raw cenospheres and quartz sand. The second type of fluidized bed was composed of cenospheres coated with iron oxides and quartz sand. A variable vertical density profiles in the prepared fluidized beds were confirmed, making them suitable for processing polymeric materials, specifically, polyolefins with a density below 1 g/cm3. The polyolefin pyrolysis process was investigated in both versions of the fluidized bed at temperatures of 520, 540, 560, and 590 °C. The products of the pyrolysis were monitored using high-resolution infrared spectroscopy (with a resolution of 1 cm−1). While the process is organized in these fluidized beds, the absence of the accumulation of solid residues is notable. The results show that the pyrolytic gaseous mixture is composed of numerous compounds, namely, unsaturated and saturated aliphatic hydrocarbons and benzene. The possibility of producing a gas rich in ethylene, propylene, and 1-butene during the pyrolysis was demonstrated. Additionally, during the pyrolysis of both polymers, the production of benzene was shown with yields, ranging from 5%wt. in the fluidized bed made out of raw cenospheres to 11 %wt. in the fluidized bed made out of cenospheres modified by iron oxides. Due to the complex nature of the resulting pyrolytic gas, it is suggested that we process the created gaseous mixtures entirely in a steam conversion process, making them a potential source of hydrogen.

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Section: Polyolefin Thermogravimetric Analysismentioning

confidence: 99%

Polyolefin Pyrolysis in Multilayer Fluidized Beds: An Innovative Approach to Obtain Valuable Alternative Fuels

Żukowski,

Leski,

Berkowicz-Płatek

et al. 2024

Energies

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Bioinsecticidal potential of rose essential oil against the cowpea beetle, Callosobruchus maculatus (Fabricius) (Coleoptera: Chrysomelidae)

Aslan,

Ulusoy,

Kınaytürk

et al. 2024

J Applied Entomology

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Callosobruchus maculatus (Fabricius), also known as the cowpea beetle or pulse beetle, is the most important pest of stored cowpea. The beetle causes both qualitative and quantitative losses in the grains, all of which result in low crop yields. The objective of this work was to investigate the insecticidal effect of rose essential oil (REO) on adult Callosobruchus maculatus in terms of mortality and oviposition. In addition, the viable mesophilic aerobic bacteria of C. maculatus were evaluated, and surface molecular electrostatic potential (MEP) maps were examined to determine the interaction domains of the bioactive components of REO. The interaction mechanism between the AChE enzyme (PDB ID: 6XXY, 4EY6, 4EY7 and 6O4W) and the REO components was investigated using the molecular docking method. The highest mortality of 92.40 ± 0.03% was obtained at 16 μL within 72 h of exposure. Higher concentrations of the essential oil decreased the laying performance of C. maculatus. A significant decrease of 91.33% in the number of eggs laid was observed. Gas chromatography–mass spectrometry (GC/MS) results showed that the major constituents of Rosa damascena Miller essential oil (REO) were citronellol (46.15%), geraniol (16.19%), nonadecane (8.80%) and nerol (7.43%). Treatments of 4, 8, 12 and 16 μL of REO significantly reduced the viable mesophilic aerobic bacteria of C. maculatus samples compared with the control. It was found that the most effective binding was between the REO components and the 4EY7 protein, with binding energies ranging from −6.9 to −8.9 kcal/mol. Although the major component of REO was citronellol (46.15%), the best interaction was observed with farnesol isomer B (0.80%). Overall, these results suggest that REO has the potential to control C. maculatus as an environmentally friendly alternative to synthetic pesticides.

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A Spectroscopic Approach to Compare the Quantum Chemical Calculations and Experimental Characteristics of Some Organic Molecules; Benzene, Toluene, P-Xylene, P-Toluidine

Cited by 2 publications

References 0 publications

Polyolefin Pyrolysis in Multilayer Fluidized Beds: An Innovative Approach to Obtain Valuable Alternative Fuels

Polyolefin Pyrolysis in Multilayer Fluidized Beds: An Innovative Approach to Obtain Valuable Alternative Fuels

Bioinsecticidal potential of rose essential oil against the cowpea beetle, Callosobruchus maculatus (Fabricius) (Coleoptera: Chrysomelidae)

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