Category: 191-07-1

Surya, S. Sarah published the artcileDegree-based molecular descriptors of certain chemical graphs and drugs of COVID 19, Formula: C24H12, the publication is Eurasian Chemical Communications (2022), 4(1), 113-123, database is CAplus.

Spectral Graph Theory is the interface that connects the graphs and the matrixes associated with them. Chem. is the branch of science which has benefitted the most out of this interaction as the information-theoretic matrixes of the mol. graphs offer immensely useful mol. descriptors. Graph energy and topol. indexes are chem.-initiated directions of research in mathematics. In this paper, we compute the characteristic polynomial of Circum-coronene(n) series of benzenoid graphs, 1 ¡Ü n ¡Ü 3 and few degree-based topol. indexes of Circumpolyacenes(m, n), Circum-pyrene(n) and Circum-trizene(n). Also, the graph invariants namely energy, spectral radius, Wiener index, first Zagreb index, modified first Zagreb index, second Zagreb index and modified second Zagreb index have been computed for few proposed drugs against COVID-19, their extensions and coronoid networks. We have also verified our results using MATLAB programs.

Eurasian Chemical Communications 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 C12H20O6, Formula: C24H12.

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

Wang, Yiming published the artcileTemporal profiles, source analysis, and health risk assessments of parent polycyclic aromatic hydrocarbons (PPAHs) and their derivatives (NPAHs, OPAHs, ClPAHs, and BrPAHs) in PM_2.5 and PM_1.0 from the eastern coastal region of China: Urban coastal area versus coastal background area, Formula: C24H12, the publication is Chemosphere (2022), 133341, database is CAplus and MEDLINE.

The eastern coastal region of China is the area with the highest emission of PAHs in China. Therefore, understanding the sources and health risk of parent polycyclic aromatic hydrocarbons (PPAHs) and their derivatives in eastern coastal cities of China is the main basis for air pollution control. In this study, we measured the concentrations of 18 parent PAHs, 17 nitrated PAHs, 7 oxygenated PAHs, 8 chlorinated PAHs, and 13 brominated PAHs in PM1.0 and PM2.5 samples collected at an urban coastal city site and a coastal background site in 2019. We analyzed the temporal distribution, mol. composition, and sources and performed health risk assessments for both winter and summer samples. The average concentration of the PPAHs and their derivatives (all 63 compounds combined) in the PM_1.0 samples accounted for 75.57% of the PAHs concentration in PM_2.5 samples. The average concentration of PM_2.5– and PM_1.0– bound PPAHs in winter was 114.70 times higher than in summer, and their derivatives was 27.51 times. Both the combined concentrations of the 18 PPAHs and the combined concentrations of the 45 derivatives were higher in the coastal city compared to the background site during the winter (1.90 and 1.48 times, resp.), but they were comparable during the summer. The pos. matrix factorization anal. indicated that the compounds mainly originated from coal/biomass combustion, industrial sources, vehicle emissions, and secondary formation. In addition, the concentration-weighted trajectories model revealed that the PAHs were mainly emitted locally in Shandong Province and surrounding areas, such as Hebei Province, Henan Province, and Bohai Sea. The compounds 1-NPYR, 2+9-BrPHE, 9,10-Cl2PHE, and 1-ClPYR dominantly contributed to the derivatives of TEQ during the winter due to their high concentrations or the high TEFs of these compounds

Chemosphere 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 C22H28ClN7O3S, Formula: C24H12.

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

Radhakrishnan, M. published the artcileMolecular structural characterization of superphenalene and supertriphenylene, Application of Coronene, the publication is International Journal of Quantum Chemistry (2022), 122(2), e26818, database is CAplus.

Innovative discovery in bottom-line research and industrial utilization of graphene material has made its mass and low-cost creation an essential advance toward its true applications. This one-mol. thick luminous of carbon accumulates a set of different physico-chem. properties, going from its extraordinary mech. conduct to its uncommon elec. and warm conductivities, which are making graphene a genuine choice to trade numerous customary materials for different applications. Hexabenzocoronene (HBC) is one of the model frameworks for graphene. Because of extremely solid ¦Ð-¦Ð stacking cooperations prompting a columnar plan inside the HBC crystal the subsequent material is as insoluble as graphene. In this paper, we derive the explicit analytic expressions of distance and degree-based topol. indexes of super-polycyclic aromatic compounds with HBC as a base mol., such as superphenalene and supertriphenylene.

International Journal of Quantum 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, Application of Coronene.

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

ChooChuay, Chomsri published the artcileEffects of Agricultural Waste Burning on PM_2.5-Bound Polycyclic Aromatic Hydrocarbons, Carbonaceous Compositions, and Water-Soluble Ionic Species in the Ambient Air of Chiang-Mai, Thailand, Product Details of C24H12, the publication is Polycyclic Aromatic Compounds (2022), 42(3), 749-770, database is CAplus.

PM_2.5 is a widely regarded major air pollutant due to its adverse health effect and intimate relationship with the climate system. This work characterized the chem. components (e.g., organic and elemental C [OC, EC], water soluble ionic species [WSIS], polycyclic aromatic hydrocarbons [PAH]) in PM_2.5 collected over Doi-Inthanon in Chiang-Mai, the highest mountain in Thailand. All samples (n = 50) were collected by MiniVolTM portable air samplers Mar. 2017-Mar. 2018. The average PM_2.5 concentration was 100 ¡À 48.6¦Ìg/m³. The OC:EC ratio was 6.8 ¡À 3.0; the decreasing order of WSIS concentrations was: SO₄^2- > Na⁺ > Ca²⁺ > NH₄⁺ > NO₃^– > K⁺ > Cl^– > NO₂^– > Mg²⁺ > F^–. Total concentrations of nineteen PAH were defined as the sum of Ace, Fl, Phe, Ant, Fluo, Pyr, B[a]A, Chry, B[b]F, B[k]F, B[a]F, B[e]P, B[a]P, Per, Ind, B[g,h,i]P, D[a,h]A, Cor, and D[a,e]P. The total PAH concentration 2.361 ¡À 2.154¦Ìg/m³. Principal component anal. (PCA) highlighted the importance of vehicle exhaust, biomass burning, diesel emissions, sea-salt aerosols, and fertilizer volatilization as the five dominant potential sources, accounting for 51.6, 16.2, 10.6, 5.20, and 3.70% of total variance, resp. The remaining 12.7% variance is associated with unidentified local and regional sources, e.g., incinerators, joss paper/incense burning, domestic cooking. PCA source estimation results underlined the importance of vehicle exhaust as the major PM_2.5 contributor in ambient air over Don-Inthanon, Chiang-Mai Province. It is crucial to emphasize the effect of agricultural waste burning, fossil fuel combustion, coal combustion, and forest fires on OC, EC, and WSIS concentration variations was not negligible.

Polycyclic Aromatic Compounds 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

Manna, Surya Sekhar published the artcilePyrrolidinium-Based Organic Cation (BMP)-Intercalated Organic (Coronene) Anode for High-Voltage Dual-Ion Batteries: A Comparative Study with Graphite, Quality Control of 191-07-1, the publication is Journal of Physical Chemistry C (2022), 126(22), 9264-9274, database is CAplus.

Among the post-lithium-ion batteries, rechargeable dual-ion batteries (DIBs) have bright opportunities for the development of cheap and safe batteries possessing a good electrochem. performance. The DIBs with pure ionic liquid (IL) electrolytes featuring a high voltage, sustainability, and environmental friendliness have received attention from researchers. Owing to intercalation/deintercalation of large size IL cations, the conventional dual-graphite batteries (DGBs) have suffered from severe volume expansion, thus limiting the overall reversibility of the DGBs. Herein, we have modeled two DIBs, introducing an organic cation-intercalated polycyclic aromatic hydrocarbon anode (coronene) coupled with a graphite cathode and a DGB in the other case. Pyrrolidinium-based IL, N-butyl-N-Me pyrrolidinium chloride (BMP-Cl) with the AlCl₃ salt has been employed as an electrolyte. Applying the first-principles calculation, we have investigated the systematic intercalation of the BMP cation into the coronene and graphite anodes. The BMP-intercalated graphite anode shows a higher binding energy (2.36 eV) compared to that of the coronene anode (1.71 eV). In the fully charged state, a calculated discharge voltage of 3.1 and 3.05 V and a maximum capacity of 116 and 130 mA h g^-1 have been observed for the graphite coronene dual-ion battery (GCDIB) and DGB, resp. However, the percentage of volume expansion of the graphite anode is higher (148%) compared to that of the coronene anode (53%) upon a full intercalation of BMP cations, indicating more exfoliation-prone nature of graphite compared to coronene. The d. of states and Bader charge anal. reveal that the BMP cation is intercalated successfully, indicating a reduction of electrode materials during the charging process. Furthermore, we have explained the merits of choosing the AlCl₄ anion compared to other commonly used anions such as TFSI in DIBs. These results support a clear understanding of BMP cation intercalation into both coronene and graphite anodes and motivate the fabrication of a new class of low-cost organic anode DIBs with an optimum electrochem. performance.

Journal of Physical Chemistry C 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, Quality Control of 191-07-1.

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

de Souza, F. A. L. published the artcileNMR spectral parameters of open- and closed-shell graphene nanoflakes: Orbital and hyperfine contributions, Computed Properties of 191-07-1, the publication is Carbon (2022), 374-383, database is CAplus.

Graphene nanoflakes have attracted a growing interest owing to their tunable and unique electronic, optical, and magnetic properties. In particular, recent breakthroughs in the on-surface synthesis and characterization of graphene nanoflakes exhibiting ¦Ð-magnetism have shown their promising great potential for spintronic applications. In this context, a theor. investigation on the relative energetic stability, 13C NMR (NMR) chem. shifts, magnetically induced currents, hyperfine shifts, and hyperfine coupling constants of graphene nanoflakes of hexagonal and triangular shape has been performed using the d. functional theory (DFT). The role played by the size, shape, and at. site position in the flake on the 13C isotropic chem. shift is thoroughly examined As a general trend, considering only the orbital contribution, sites from the innermost region of the flake present lower chem. shifts than the ones close to the border and, for large enough systems, such values tend to converge to roughly the graphene one. For the open-shell flakes, the hyperfine shifts and coupling constants exhibit oscillatory behavior, with opposite signs for adjacent sites. The magnitude of these parameters is progressively reduced with the increase in the distance from the edge, where the largest values of excess spin d. are concentrated

Carbon 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, Computed Properties of 191-07-1.

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

Fuchte, Hanna E. published the artcileIdentification of sites with elevated PM levels along an urban cycle path using a mobile platform and the analysis of 48 particle bound PAH, Related Products of catalysis-chemistry, the publication is Atmospheric Environment (2022), 118912, database is CAplus.

Using a multidisciplinary approach, this study provides insight into everyday exposure scenarios of urban commuters to aerosol particles and their associated polycyclic aromatic hydrocarbons. It combines high spatiotemporal resolution particle measurements, used to determine the distribution of particulate matter in the urban environment, with the chem. anal. of the health-relevant particle fraction (< 2.5¦Ìm) at higher polluted sites. In Sept. 2019, multiple test rides were conducted using a mobile platform along an urban cycle path in Aachen, Germany. With this, particle number and mass concentrations were recorded. Based on this data, five sites with elevated levels of particulate matter concentrations were identified. At these locations, the airborne respirable particles (PM2.5) were collected using a high-volume sampler. These were then quantified for an extended set of PAH and alkylated PAH by GC-MS. The alkylated distribution pattern of PAH in the samples all exhibited a typical pyrogenic pattern. A more detailed assessment of toxicity was possible because PAH such as dibenzo[a,l]pyrene or 7H-benzo[c]fluorene could be taken into account. The non-EPA PAH contributed up to 81% to the total toxicity of the particles expressed in toxic equivalent The measurement of an extended set of PAH was beneficial and is highly recommended for future studies.

Atmospheric Environment 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

Ishihara, Nami published the artcileInvolvement of polycyclic aromatic hydrocarbons and endotoxin in macrophage expression of interleukin-33 induced by exposure to particulate matter, SDS of cas: 191-07-1, the publication is Journal of Toxicological Sciences (2022), 47(5), 201-210, database is CAplus.

Air pollutants are important factors that contribute to the development and/or exacerbation of allergic inflammation accompanied by asthma, but exptl. evidence still needs to be collected. Interleukin 33 (IL-33) is closely involved in the onset and progression of asthma. In this study, we examined the effects of particulate matter (PM) on IL-33 expression in macrophages. PM2.5 collected in Yokohama, Japan by the cyclone device significantly induced IL-33 expression in human THP-1 macrophages, and the induction was clearly suppressed by pretreatment with the aryl hydrocarbon receptor (AhR) antagonist CH-223191 or the Toll-like receptor 4 (TLR4) antagonist TAK-242. PM2.5-induced IL-33 expression was significantly attenuated in AhR-knockout or TLR4-mutated macrophages, suggesting an important role of polycyclic aromatic hydrocarbons (PAHs) and endotoxin in IL-33 stimulation. PM samples derived from tunnel dust slightly but significantly induced IL-33 expression, while road dust PM did not affect IL-33 expression. The PAH concentration in tunnel dust was higher than that in road dust. Tunnel dust or road dust PM contained less endotoxin than PM2.5 collected in Yokohama. These data suggest that the potency of IL-33 induction could depend on the concentration of PAHs as well as endotoxin in PMs. Caution regarding PAHs and endotoxin levels in air pollutants should be taken to prevent IL-33-induced allergic inflammation.

Journal of Toxicological Sciences 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, SDS of cas: 191-07-1.

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

Mahl, Magnus published the artcileMultilayer stacks of polycyclic aromatic hydrocarbons, Safety of Coronene, the publication is Nature Chemistry (2022), 14(4), 457-462, database is CAplus and MEDLINE.

Polycyclic aromatic hydrocarbons (PAHs) show promise for applications in functional devices such as organic photovoltaics and field-effect transistors, but, although nanometer-sized PAHs-often referred to as nanographenes-have been well investigated as single-layer mols., their multilayer counterparts remain rather unexplored. Here we show the assembly of a C₆₄ nanographene derivative (comprising a planar core decorated with four meta-terphenyl-imide moieties at its periphery) into multilayer stacks with smaller PAHs ranging from naphthalene to ovalene and hexabenzocoronene. The functionalized C₆₄ nanographene serves as a ditopic host that can accommodate a smaller PAH on either side of its planar core, in cavities delimited by its bulky imide substituents. Bilayers and trilayers (i.e., complexes with 1:1 and 1:2 host:guest ratios, resp.) were observed in solution, and dimers of these complexes as well as multilayer compounds were isolated in the solid state. Quantum-chem. calculations indicate that dispersion forces are the main stabilizing factor for these complexes.

Nature 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, Safety of Coronene.

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

Vakarelska, Ekaterina published the artcilePersistent organic pollutants (POPs) – QSPR classification models by means of Machine learning strategies, Name: Coronene, the publication is Chemosphere (2022), 287(Part_2), 132189, database is CAplus and MEDLINE.

Persistent Organic pollutants (POPs) are toxic chems. with a shallow degradation rate and global neg. impact. Their physicochem. is combined with the complex effects of long-term POPs accumulation in the environment and transport function through the food chain. That is why POPs have been linked to adverse effects on human health and animals. They circulate globally via different environmental pathways, and could be detected in regions far from their source of origin. The primary goal of the present study is to carry out classification of various representatives of POPs using different theor. descriptors (mol., structural) to develop quant. structure-properties relationship (QSPR) models for predicting important properties POPs. Multivariate statistical methods such as hierarchical cluster anal., principal components anal. and self-organizing maps were applied to reach excellent partitioning of 149 representatives of POPs into 4 classes using ten most appropriate descriptors (out of 63) defined by variable reduction procedure. The predictive capabilities of the defined classes could be applied as a pattern recognition for new and unidentified POPs, based only on structural properties that similar mols. may have. The addnl. self-organizing maps technique made it possible to visualize the feature-space and investigate possible patterns and similarities between POPs mols. It contributes to confirmation of the proper classification into four classes. Based on SOM results, the effect of each variable and pattern formation has been presented.

Chemosphere 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 C2H4ClNO, Name: Coronene.

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