Category: 191-07-1

Henderson, Luke published the artcileModelling the formation, growth and coagulation of soot in a combustion system using a 2-D population balance model, Category: catalysis-chemistry, the publication is Combustion and Flame (2022), 112303, database is CAplus.

A 2-D population balance model utilizing carbon mass and surface sites as internal variables was developed for soot formation during hydrocarbon decomposition reactions. The model provides particle properties such as composition and mean polyaromatic hydrocarbon size, enabling the incorporation of cyclization reactions, soot maturation, and a dynamic model of surface reactions. Accompanied by a reduced kinetic model for gas-phase species, this population balance model was then discretized using the fixed-pivot method, to provide predictions of the soot distribution as a function of position within a plug flow reactor. The model predictions of the particle size distribution functions resulting from high-temperature hydrocarbon pyrolysis within a PFTR system provide good comparison with exptl. measurements under a variety of conditions. In addition to this, by tracking the changes in particle composition occurring through cyclization reactions, the point of carbon particle maturity could be determined, allowing subsequent predictions of the size distributions of the primary particles comprising soot aggregates. Through comparison with TEM and SEM imaging, these primary particle distributions were found to be accurate for the exptl. conditions examined While the implementation of the second internal variable describing particle composition was not found to provide substantial improvements to the prediction of the overall aggregate distribution from existing models, the addnl. computational cost that accompanies addnl. variables is justified in applications where morphol. predictions of particle aggregates are of interest, in addition to their size distribution.

Combustion and Flame 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, Category: catalysis-chemistry.

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

Pigulski, Bartlomiej published the artcileFluorescence Enhancement by Supramolecular Sequestration of a C₅₄-Nanographene Trisimide by Hexabenzocoronene, Name: Coronene, the publication is Journal of the American Chemical Society (2022), 144(13), 5718-5722, database is CAplus and MEDLINE.

A supramol. trilayer nanographene complex consisting of a newly synthesized D_3h-sym. C₅₄-nanographene trisimide (NTI 1) and two hexabenzocoronenes (HBC) has been obtained by self-assembly. This 1:2 complex is structurally well-defined according to UV/vis and single crystal X-ray studies and exhibits high thermodn. stability even in polar halogenated solvents. Complexation of NTI 1 by two HBC mols. protects the NTI 1 ¦Ð-surface efficiently from oxygen quenching, thereby leading to a sequestration-induced fluorescence enhancement under ambient conditions.

Journal of the American Chemical Society 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, Name: Coronene.

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

Krasnov, Pavel O. published the artcileMolecular hydrogen sorption capacity of P216-schwarzite: PM6-D3, MP2 and QTAIM approaches, Safety of Coronene, the publication is Computational Materials Science (2022), 111410, database is CAplus.

Schwarzites, due to their high porosity, are among prospective materials for the sorption of different gases, including hydrogen. Their surface possesses neg. Gaussian curvature that intimately determines how many carbon atoms each hydrogen mol. will interact with, which, in turn, defines the fraction of hydrogen that would be sorbed in the schwarzite. The critical question about contributions to the sorption of the surface topol. and electronic effects is solved here. Within the framework of the QTAIM theory, the topol. parameters of the electron d. distribution function at the bond critical points characterizing the dispersion interaction of the H2 mol. with the carbon surface are estimated On the example of mols. [6]circulene and [7]circulene, it was shown that, despite the electronic effects arising from the bending of this surface, on average, the energy of phys. sorption of hydrogen obtained using MP2 calculations changes insignificantly – by about 0.1 kJ/mol in the case of, for example, vertical orientation of the mol. By calculating the thermochem. properties by the PM6-D3 method, the dependence of the weight fraction of hydrogen sorbed in P216-schwarzite on the external gas pressure and the temperature has been established. In particular, it was shown that at 300 K and 10 MPa, this value is 4.6%, slightly higher than other carbon nanostructures with similar d., porosity, and accessible surface area values.

Computational Materials Science 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

Zhou, Xinxing published the artcileAdsorption mechanism of polycyclic aromatic hydrocarbons using wood waste-derived biochar, Computed Properties of 191-07-1, the publication is Journal of Hazardous Materials (2022), 128003, database is CAplus and MEDLINE.

The polycyclic aromatic hydrocarbons (PAHs) have been attracted increasing attentions due to their carcinogenicity and teratogenicity. Adsorption is widely considered one of the most potential technologies for PAHs removal. In this study, we prepared two kinds of oxygen-rich biochar derived from waste wood to investigate the PAHs adsorption performance, and the mol. simulation was used to build the 16 priority PAHs, 23 nitrated PAHs, 9 oxygenated PAHs adsorption model. The surface adsorption performance of oxygen-rich biochar significantly depends on the pyrolysis conditions. The main out-comings demonstrated that the adsorption of naphthalene (C10H8) mols. first occurred, and the optimal adsorption positions of oxygen-rich biochar strongly adhered to functional groups of carboxyl and hydroxyl. Moreover, benzene ring, -COOH, and -CH₃ of biochar were the main adsorbed functional groups for PAHs adsorption. The oxygen-rich biochar had the targeted-adsorption effect on PAHs removal especially sym. PAHs, and the targeted-adsorption mechanism was finally proposed. The research is beneficial to guide the removal of PAHs from polluted water and mitigate the environmental pollution caused by biomass waste mismanagement, simultaneously.

Journal of Hazardous Materials 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 C16H12O, Computed Properties of 191-07-1.

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

Shyma Mary, Y. published the artcileComputational Study of Sorbic Acid Drug Adsorption onto Coronene/Fullerene/Fullerene-Like X12Y12 (X = Al, B and Y = N, P) Nanocages: DFT and Molecular Docking Investigations, Category: catalysis-chemistry, the publication is Journal of Cluster Science (2022), 33(4), 1809-1819, database is CAplus.

Adsorption of the sorbic acid drug onto the surface of coronene/fullerene/fullerene like nanocages was investigated by theor. calculations Our results showed that the sorbic acid drug connects the nanoclusters through oxygen and hydrogen atoms. Due to the adsorption of the sorbic acid drug, there are significant changes in chem. descriptors and nonlinear optical properties. Energy gap values of all nanocluster systems are reduced, resulting in enhance in the conductivity of systems except for fullerene. All complex¡äs UV visible wavenumber is blue-shifted and especially for coronene and fullerene complex, the values are very high. The enhancement for different functional group wavenumbers in the Raman spectrum indicates that it is possible to make a nanocage sensor for the detection of these compounds using surface-enhanced Raman scattering (SERS). Docking gives good values of at. contact energies and suitable for drug delivery.

Journal of Cluster Science 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 C15H10O2, Category: catalysis-chemistry.

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

Sager, LeeAnn M. published the artcileBeginnings of exciton condensation in coronene analog of graphene double layer, COA of Formula: C24H12, the publication is Journal of Chemical Physics (2022), 156(15), 154702, database is CAplus and MEDLINE.

Exciton condensation, a Bose-Einstein condensation of excitons into a single quantum state, has recently been achieved in low-dimensional materials including twin layers of graphene and van der Waals heterostructures. Here, we computationally examine the beginnings of exciton condensation in a double layer composed of coronene, a seven-benzene-ring patch of graphene. As a function of interlayer separation, we compute the exciton population in a single coherent quantum state, showing that the population peaks around 1.8 at distances near 2 ?. Visualization reveals interlayer excitons at the separation distance of the condensate. We determine the exciton population as a function of the twist angle between two coronene layers to reveal the magic angles at which the condensation peaks. As with previous recent calculations showing some exciton condensation in hexacene double layers and benzene stacks, the present two-electron reduced-d.-matrix calculations with coronene provide computational evidence for the ability to realize exciton condensation in mol.-scale analogs of extended systems such as the graphene double layer. (c) 2022 American Institute of Physics.

Journal of Chemical Physics 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

Pinfold, Harry published the artcileDetermining the Relative Structural Relevance of Halogen and Hydrogen Bonds in Self-Assembled Monolayers, Synthetic Route of 191-07-1, the publication is Journal of Physical Chemistry C (2021), 125(50), 27784-27792, database is CAplus.

Although hydrogen bonds have long been established as a highly effective intermol. interaction for controlling the formation of self-assembled monolayers, the potential utility of the closely related halogen bonds has only recently emerged. The synergistic use of both halogen and hydrogen bonds provides a unique, multitiered strategy toward controlling the morphol. of self-assembled structures. However, the interplay between these two interactions within monolayer systems has been little studied. Here, we have systematically investigated this interplay in self-assembled monolayers formed at the solid-liquid interface, with a specific attention on determining the structural relevance of the two interactions in the formation of 2D supramol. structures. A single mol. which can simultaneously act as both a halogen and hydrogen bond donor was paired with mols. which are effective acceptors for both of these interactions. The bimol. networks that result from these pairings were studied using scanning tunnelling microscopy coupled with d. function theory calculations Addnl. measurements on similar networks formed by using structural analogs in which halogen bonding interactions are no longer possible give significant insight into the structure-determining role of these interactions. We find that in some monolayer systems the halogen bonds serve no significant structure-determining role and the assembly is dominated by hydrogen bonding; however, in other systems, effective cooperation between the two interactions is observed This study gives clear insight into the synergistic and competitive balance between halogen and hydrogen bonds in self-assembled monolayers. This information is expected to be of considerable value for the future design of monolayer systems using both halogen and hydrogen bonds.

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, Synthetic Route of 191-07-1.

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

Korsmeyer, Julie M. published the artcileInfrared Spectroscopy and Photochemistry of Anthracoronene in Cosmic Water Ice, Application In Synthesis of 191-07-1, the publication is ACS Earth and Space Chemistry (2022), 6(1), 165-180, database is CAplus and MEDLINE.

We present a laboratory study of the polycyclic aromatic hydrocarbon (PAH) anthracoronene (AntCor, C₃₆H₁₈) in simulated interstellar ices in order to determine its possible contribution to the broad IR absorption bands in the 5-8¦Ìm wavelength interval. The Fourier transform IR (FTIR) spectrum of AntCor, codeposited with water ice, was collected. The FTIR spectrum of the sample irradiated with UV photons was also collected. Unirradiated and UV-irradiated AntCor embedded in water ice have not been studied before; therefore, the mol.’s band positions and intensities were compared to published data on AntCor in an argon matrix and theor. calculations (DFT), as well as the published results of its parent mols., coronene and anthracene, in water ice. The exptl. band strengths for unirradiated AntCor exhibit variability as a function of PAH:H₂O concentration, with two distinct groupings of band intensities. AntCor clustering occurs for all concentrations and has a significant effect on PAH degradation rates and photoproduct variability. Near-IR spectra of irradiated AntCor samples show that AntCor⁺ production increases as the concentration of AntCor in water ice decreases. Photoproduct bands are assigned to AntCor⁺, cationic alcs., protonated AntCor, and ketones. We report the rate constants of the photoproduct production for the 1:1280 AntCor:H₂O concentration CO₂ production from AntCor is much less than what was previously reported for Ant and Cor and exhibits two distinct regimes as a function of AntCor:H₂O concentration The contribution of AntCor photoproducts to astronomical spectra can be estimated by comparison with the observed intensities in the 7.4-8.0¦Ìm range.

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, Application In Synthesis of 191-07-1.

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

Ghosh, Anindya published the artcileFabrication of a hollow sphere N,S co-doped bifunctional carbon catalyst for sustainable fixation of CO₂ to cyclic carbonates, HPLC of Formula: 191-07-1, the publication is Green Chemistry (2022), 24(4), 1673-1692, database is CAplus.

Execution of compositional doping by more than one element simultaneously inside a carbon matrix is a challenging task for designing advanced carbon-based materials and nanotechnol. Herein, we have integrated a template-free methodol. for the preparation of a hollow sphere N,S co-doped carbon material utilizing melamine and p-toluenesulfonic acid as a nitrogen and sulfur precursor, highlighting a cost-effective, simple, and green process. This N,S dual doped carbon material acted as a promising bifunctional catalyst for sustainable CO₂ fixation to form a cyclic carbonate with an epoxide, and this strategy is appealing for the conversion of CO₂ to chems. The as-synthesized catalyst was comprehensively characterized by FESEM and HRTEM techniques, showing that the formed nanosheets arranged randomly in the shape of a sphere and turned out to be a hollow sphere after carbonization. The XPS anal. revealed that the randomly arranged nanosheets are linked via -C-S-S-C- linkages. The abundance of weakly acidic and basic sites helps to achieve very high activity (GC conversion 95% and selectivity 98%) in a CO₂-epichlorohydrin cycloaddition reaction at 343 K temperature in the presence of a co-catalyst. The exptl. results coupled with the theor. adsorption energy calculation led us to propose that majorly the CO₂ mol. gets adsorbed on the pyridinic N species while epichlorohydrin prefers a terminal -SO₂H acidic site for adsorption. Addnl., the DFT study elucidated the detailed reaction mechanism for the CO₂-epichlorohydrin reaction and identified the attack of CO₂ by the iodoalkoxy anion as the rate-determining step. Beneficially, this study establishes a definitive relationship between CO₂ utilization and an advanced heteroatom doped carbon-based catalyst.

Green 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, HPLC of Formula: 191-07-1.

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

Cao, Yan published the artcileCoronene surface for delivery of Favipiravir: Computational approach, Safety of Coronene, the publication is Inorganic Chemistry Communications (2022), 109133, database is CAplus.

Delivery of pharmaceutical compounds has been always an important issue to be solved by appropriate methodologies. In this regard, coronene surface was investigated in this work for possible delivery of favipiravir (FAV) as a well-known drug for medication of COVID-19 pandemic. To this aim, d. functional theory (DFT) calculations were performed to explore surfaces of two representative carbon coronene (C) and boron nitride coronene (BN) models for adsorption of FAV drug. Consequently, complex formations of FAV@C and FAV@BN were examined using the computed mol. and at. parameters. The results indicated that the FAV could interact with both of C and BN surfaces, but with better favorability of FAV@BN complex formation in comparison with FAV@C complex formation. Addnl., mol. orbitlas features indicated that the electronic behavior of FAV@BNC complex could be close to the original FAV in contrast with the results of FAV@CC complex. The evaluated diagrams of d. of states (DOS) showed benefit of the employed models for sensor applications. The obtained features of quantum theory of atoms in mol. (QTAIM) affirmed formations interactions between substances and their strengths. Finally, FAV@BN complex was proposed as proper compound for further investigations of drug delivery processes.

Inorganic Chemistry 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 C24H12, Safety of Coronene.

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