Category: 191-07-1

Abraham, Sharon Achamma Abraham published the artcileStructures of cation doped polyacenes and its binding energies across polyacene surface, COA of Formula: C24H12, the publication is Materials Today: Proceedings (2022), 57(Part_4), 1858-1864, database is CAplus.

The Binding energies of cation-¦Ð complexes are calculated computationally using DFT method and the B3LYP functional. The binding energies in kcal/mol using B3LYP functional and 6-31 + G(d,p) basis set in Gaussian09 has provided a source to design one-dimensional materials and to study hopping of charges in one-dimensional materials. The Mulliken charges and ¦¤E in kcal/mol with bsse corrections are confirmed using B3LYP functional and 6-31 + G(d,p) basis set in Gaussian09. Above benzene ring, a cation is located at a distance of 2.5 ? above plane of mol. and binding energy (¦¤E)is calculated using B3LYP functional and 6-31 + G(d,p) basis set, which shows difference between energy of [benzene….Metal ion complex] and sum of energy of [benzene] and [cation M⁺]. Binding energies of cation-¦Ð complexes on polyacenes are determined and studied hopping dynamics. Binding energies as well as hopping energies for cations to polyaromatic hydrocarbons follows the order Li⁺>Na⁺>K⁺. Binding energies (¦¤E) decreases with size of cation(M+) as Li⁺>Na⁺>K⁺. When binding energy (¦¤E or ¦¤G) decreases, in cation-¦Ð complexes, reaction rate k increases. This study has applications in computing rate of the reactions and in thermodn. properties of chem. reactions.

Materials Today: Proceedings published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, COA of Formula: C24H12.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Xia, Mingjin published the artcileCatalytic upgrading of ex-situ heavy coal tar over modified activated carbon, HPLC of Formula: 191-07-1, the publication is Fuel (2022), 122912, database is CAplus.

Com. activated carbon (AC) was modified by steam activation (ST) and chem. activation (AT), and their catalytic upgrading of ex-situ heavy coal tar was investigated. The results show that both AT and ST methods could significantly increase the total surface area, promote the formation of mesopores, and further improve the catalytic upgrading performances. The light tar content was increased to 90.5% over AC-0.25ST and 85.0% over AC-2AT, resp. The specific textural properties of AC exerted an obvious effect on the resultant tar quality, and a good linear relationship between light tar content and mesoporous surface area of AC was first revealed. The removal of minerals in AC is unbeneficial to the tar upgrading, suggesting that the minerals play a catalytic role. The modified ACs could obviously increase the contents of light oil and naphthalene oil, and the pitch content was declined to 9.5% over AC-0.25ST. H₂ and CH₄ yields were also remarkably increased during tar upgrading. The resultant ACs exhibited good selectivity to benzenes and naphthalenes during tar upgrading, along with a decrease in aliphatic compounds and more than 3-ring polycyclic aromatic hydrocarbons (PAHs), and 50.3% and 47.2% naphthalenes were acquired over the AC-0.25ST and AC-2AT, resp. This study is expected to guide the preparation of upgrading catalysts and the products regulation during the catalytic upgrading of heavy coal tar.

Fuel published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C3H12Cl2N2, HPLC of Formula: 191-07-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Wu, Pengfei published the artcileDoped organic charge-transfer cocrystal with tunable fluorescence of wide band emission, Category: catalysis-chemistry, the publication is Journal of Photochemistry and Photobiology, A: Chemistry (2022), 113727, database is CAplus.

Supramol. crystals with tunable fluorescence emission have been demonstrated for many applications. Guided by quantum chem. calculations, a series of (TCNB)_x(OFN)_1-x(Cor) doped cocrystals were synthesized by charge transfer induced self-assembly with coronene (Cor) as electron donor and octafluoronaphthalene (OFN) or 1,2,4,5-tetracyanobenzene (TCNB) as electron acceptors. Structural similarity between OFN-Cor and TCNB-Cor are necessary for full proportion doping of (TCNB)_x(OFN)_1-x(Cor). Based on exptl. and theor. anal., doped cocrystals can be tuned in photophys. properties (luminescent color, fluorescence lifetime, quantum yield). With the doping ratio increasing, the doped cocrystals emit fluorescent in different colors from blue to yellow and then to orange. Through mol. design to select and synthesize organic fluorescent materials is an efficient strategy to deeply understand their structure-activity relationship, which pave a potential path to develop novel functional supramol. systems.

Journal of Photochemistry and Photobiology, A: Chemistry published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C7H3Cl2NO2S, Category: catalysis-chemistry.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Ma, Yuan-Yuan published the artcilePrediction of freestanding semiconducting bilayer borophenes, Related Products of catalysis-chemistry, the publication is Nano Research (2022), 15(6), 5752-5757, database is CAplus.

Supported bilayer ¦Á-borophene (BL-¦Á borophene) on Ag(111) substrate has been synthesized in recent experiments Based on the exptl. observed quasi-planar C_6v B₃₆ (1), its monolayer assembly ¦Á+-borophene B11 (P6/mmm) (2), and extensive global min. searches augmented with d. functional theory calculations, we predict herein freestanding BL-¦Á+ borophenes B22 (Cmmm) (3) and B22 (C2/m) (4) which, as the most stable BL borophenes reported to date, are composed of interwoven boron triple chains as boron analogs of monolayer graphene (5) consisting of interwoven carbon single chains. The nearly degenerate eclipsed B22 (3) and staggered B22 (4) with the hexagonal hole d. of ¦Ç = 1/12 and interlayer bonding d. of u = 1/4 appear to be two-dimensional semiconductors with the indirect band gaps of 0.952 and 1.144 eV, resp. Detailed bonding analyses reveal one delocalized 12c-2e ¦Ð bond over each hexagonal hole in both the B22 (3) and B22 (4), similar to the situation in monolayer graphene which contains one delocalized 6c-2e ¦Ð bond over each C6 hexagon. Furthermore, these BL-¦Á+ borophenes appear to remain highly stable on Ag(111) substrate, presenting the possibility to form supported BL-¦Á+ borophenes.

Nano Research published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Related Products of catalysis-chemistry.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Liu, Jinghong published the artcileChar Structure and Charring Mechanism of Phosphazene-Based Epoxy Resin during Combustion, Synthetic Route of 191-07-1, the publication is Polymer Degradation and Stability (2022), 109927, database is CAplus.

The char structure and charring mechanism were important factors in determining the flame retardancy of the polymer. However, relevant research on phosphazene-based polymers, which have excellent fire retardancy, was limited. In our previous work, a phosphazene-based epoxy resin (EHEP-D230) was obtained with a honeycomb-like structure char after combustion. Herein, we further investigated gaseous phase degradation products of the resin through TGA-FTIR, while the condensed phase degradation products, the char, were studied using a variety of characterization techniques, including EDS mapping, FTIR, XPS, solid ³¹P-NMR and Raman. The study shows that nitrogen products of phosphazene were found in both the gaseous (e.g. NH₃) and condensed phases (e.g. pyridine, pyrrole, and quaternary-nitrogen structure), whereas phosphorus products (e.g. phosphoric acid-like structures) were discovered in the condensed phase with an uneven distribution. This finding was confirmed by the degradation of the other two phosphazene epoxy resins (HGETP-D230 and HGETP-MNA). Addnl., the distance between two defects in the EHEP-D230 char (doped carbon structures) might range between 5.6 ? and 17.2 ?, indicating that the char of EHEP-D230 is highly disordered. Subsequently, we compared our research results with those of previous studies on phosphazene degradation in the field of epoxy, and offered a global chem. structure of EHEP-D230’s char. Furthermore, a charring mechanism involving the aggregating-pressing process of phosphorous was proposed.

Polymer Degradation and Stability published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Synthetic Route of 191-07-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Liu, Yan published the artcileThermochemical Sulfate Reduction by Pyrobitumen: Review and Experiments, Product Details of C24H12, the publication is ACS Earth and Space Chemistry (2022), 6(2), 308-321, database is CAplus.

A review. It has remained controversial throughout the last 3 decades whether highly mature solid bitumen derived from petroleum degradation can engage in thermochem. sulfate reduction (TSR)-an organic-inorganic interaction that occurs in sedimentary basins. To study the kinetic characteristics of thermal sulfate reduction by thermogenic pyrobitumen, hydropyrolysis experiments with Mg sulfate (MgSO₄) and a model compound, coronene (C₂₄H₁₂), were performed at 300-500¡ã under controlled laboratory conditions. Detectable amounts of H₂S from the designed simulation system were formed at a threshold temperature of 400¡ã. Thermodynamically, coronene-initiated sulfate reduction is an exothermic process at 100-220¡ã with the reaction heat of 221.0-248.3 kJ/mol hydrocarbon. TSR of coronene is characterized by a 1st-order reaction with an apparent activation energy of 193.0 kJ/mol. Interactions between C₂₄H₁₂ and MgSO₄ are kinetically categorized as a slow TSR system because the high stability of coronene restricts the formation rate of H₂S gas relative to rapid TSR systems containing C₂₊ hydrocarbons. When extrapolated to the temperature range of typical oil and gas reservoirs (100-200¡ã), the reaction rate of TSR by coronene is slightly higher than that of TSR involving methane, gypsum, and MgCl₂ solutions Depletion of some organic carbons by TSR may contribute to the increase of S/C ratios in the mol. structure of thermogenic pyrobitumen. In deep carbonate reservoirs of methane-dominated TSR, hydrothermal reduction of sulfates by thermogenic pyrobitumen most likely occurs as a less well-recognized geochem. process.

ACS Earth and Space Chemistry published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Product Details of C24H12.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Chen, Yu-Ping published the artcileParticle size-resolved emission characteristics of complex polycyclic aromatic hydrocarbon (PAH) mixtures from various combustion sources, Safety of Coronene, the publication is Environmental Research (2022), 214(S), 113840, database is CAplus and MEDLINE.

Combustion of domestic solid fuels is a significant source of polycyclic aromatic hydrocarbons (PAHs). Some oxygenated PAHs (o-PAHs) and PAHs with mol. weight of 302 (MW302 PAHs) are more toxic than the traditional 16 priority PAHs, whereas their emissions were much less elucidated. This study characterized the size-dependent emissions of parent PAHs (p-PAHs), o-PAHs, and MW302 PAHs from various combustion sources. The estimated emission factors (eEFs) from biomass burning sources were highest for most of the PAHs (391-8928¦Ìg/kg), much higher than that of anthracite coal combustion (43.0-145¦Ìg/kg), both which were operated in an indoor stove. Cigarette smoking had a high eEF of o-PAHs (240 ng/g). MW302 PAHs were not found in the emissions of smoking, cooking, and vehicular exhausts. Particle-size distributions of PAHs were compound- and source-dependent, and the tendency to associate with smaller particles was observed especially in biomass burning and cigarette smoking sources. Furthermore, the inter-source differences in PAH eEFs were associated with their dominance in fine particles. PAH composition profiles also varied with the particle size, showing increasing contributions of large-mol. PAHs with decreasing sizes in most cases. The size distributions of p-PAHs are much more significantly dependent on their n-octanol/air partition coefficients and vapor pressures than those of o-PAHs, suggesting differences in mechanisms governing their distributions. Several mol. diagnostic ratios (MDRs), including two based on MW302 PAHs, specific to these combustion scenarios were identified. However, the MDRs within some sources are also strongly size-dependent, providing a new explanation for the uncertainty in their application for source identification of PAHs. This work also highlights the necessity for understanding the size-resolved atm. behaviors and fate of PAHs after their emission.

Environmental Research published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Safety of Coronene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Libalova, Helena published the artcileTranscription profiles in BEAS-2B cells exposed to organic extracts from particulate emissions produced by a port-fuel injection vehicle, fueled with conventional fossil gasoline and gasoline-ethanol blend, Product Details of C24H12, the publication is Mutation Research, Genetic Toxicology and Environmental Mutagenesis (2021), 503414, database is CAplus and MEDLINE.

Emissions from road traffic are among the major contributors to air pollution worldwide and represent a serious environmental health risk. Although traffic-related pollution has been most commonly associated with diesel engines, increasing evidence suggests that gasoline engines also produce a considerable amount of potentially hazardous particulate matter (PM). The primary objective of this study was to compare the intrinsic toxic properties of the organic components of PM, generated by a conventional gasoline engine fueled with neat gasoline (E0), or gasoline-ethanol blend (15% ethanol, volume/volume, E15). Our results showed that while E15 has produced, compared to gasoline and per kg of fuel, comparable particle mass (¦Ìg PM/kg fuel) and slightly more particles by number, the organic extract from the particulate matter produced by E15 contained a larger amount of harmful polycyclic aromatic hydrocarbons (PAHs), as determined by the chem. anal. To examine the toxicity, we monitored genome-wide gene expression changes in human lung BEAS-2B cells, exposed for 4 h and 24 h to a subtoxic dose of each PM extract After 4 h exposure, numerous dysregulated genes and processes such as oxidative stress, lipid and steroid metabolism, PPAR¦Á signaling and immune response, were found to be common for both extract treatments. On the other hand, 24 h exposure resulted in more distinctive gene expression patterns. Although we identified several common modulated processes indicating the metabolism of PAHs and activation of aryl hydrocarbon receptor (AhR), E15 specifically dysregulated a variety of other genes and pathways related to cancer promotion and progression. Overall, our findings suggest that the ethanol addition to gasoline changed the intrinsic properties of PM emissions and increased the PAH content in PM organic extract, thus contributing to a more extensive toxic response particularly after 24 h exposure in BEAS-2B cells.

Mutation Research, Genetic Toxicology and Environmental Mutagenesis published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Product Details of C24H12.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Akin, Ummuhan published the artcileDielectric properties of coronene film deposited onto silicon substrate by spin coating for optoelectronic applications, Related Products of catalysis-chemistry, the publication is Silicon (2022), 14(5), 2201-2209, database is CAplus.

To determine the elec. modulus, dielec. properties, and ac conductivity of coronene semiconductor layer, the have produced Al/Coronene/n-Si structure by using the thermally evaporation and spin coating method. The variation of dielec. constant (¦Å’), dielec. imaginary part (¦Å”), tangent loss (tan¦Ä), elec. modulus (M‘ and M”), and AC elec. conductivity (¦Ò_ac) with voltage and frequency of Coronene semiconductor layer have been investigated in the frequency range of 1 kHz – 1 MHz and at the selected voltages (0.0-0.4 V with steps 0.02 V). It is found that the ¦Å’ and ¦Å” values decrease with increasing frequency while an increase is observed in tan¦Ä, ¦Ò_ac, and the real (M‘) and the imaginary (M”) of the elec. modulus. The ¦Å’, & ¦Å” tan¦Ä, ¦Ò_ac, M‘ and M” values have been determined as 6.53, 8.58, 1.31, 0.0477 S/cm, 0.0561 and 0.0477 for 1 kHz and 0.0046, 0.129, 2.78, 7.17 S/cm, 0.278, and 7.74 for 1 MHz at 0.0 V, resp.

Silicon published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Related Products of catalysis-chemistry.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Li, Zhiyong published the artcileOPEN ACCESS sources and health risks of PM 2.5 -bound PAHs in a small city along with the “clean heating” policy, Recommanded Product: Coronene, the publication is Aerosol and Air Quality Research (2022), 22(7), 220162, database is CAplus.

Levels, composition, and sources of PM_2.5-bound polycyclic aromatic hydrocarbons (PAHs) vary significantly along with the “Clean Heating” (CH) policy in Beijing-Tianjin-Hebei (BTH) region, whereas the PAH characteristics with CH in small cities still remain unclear. A field observation was conducted in Baoding City, a small city within the BTH region, in winter of 2019 covering both the pre-heating season (PHS) and the heating season (HS). From the PHS to the HS, the mean concentrations for both PM_2.5 and ¡Æ18PAHs increased from 69.1 to 125.0 ¦Ìg m^-3 and from 8.09 to 26.2 ng m^-3 due to the heating activities. The far lower PAHs in this study than those of small cities before CH implementation indicated the CH effectiveness. Higher diagnostic ratios (DRs) of FA/(FA + PY), BaA/(BaA + CHR), and IP/(IP + BgP) in the HS were in agreement with the increased coal/biomass usage. Pos. matrix factorization (PMF) demonstrated that biomass/natural-gas burning (BNGB) contributed most to PAHs of 36.9% in the HS, the increased natural gas (NG) usage for heating should be responsible for this contribution due to the policies of biomass-burning prohibition and ¡äCoal to Gas¡ä. Coal combustion (CC) shares increased by 152% in the HS despite the ¡äCoal Banning¡ä project. Again, the medium-mol.-weight PAHs (MMW-PAHs) increased most by 400% in the HS, evidencing the increased impacts of fossil-fuel consumptions. As an indicator for carcinogenic risk, BaP increased from 0.937 in the PHS to 1.29 ng m^-3 in the HS. Furthermore, the incremental lifetime cancer risks (ILCR) and BaP equivalent concentrations (BaPeq) increased in the HS. The mean ILCR values of 1.15 x 10^-6 for adults in the HS exceeded the threshold of 1 x 10^-6 , while they were lower than 1 x 10^-6 for children in both the PHS and the HS, and adults in the PHS due to the CH pos. effects.

Aerosol and Air Quality Research published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Recommanded Product: Coronene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia