Category: 191-07-1

Al-Hamdani, Yasmine S. published the artcileInteractions between large molecules pose a puzzle for reference quantum mechanical methods, HPLC of Formula: 191-07-1, the publication is Nature Communications (2021), 12(1), 3927, database is CAplus and MEDLINE.

Quantum-mech. methods are used for understanding mol. interactions throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] are state-of-the-art trusted wavefunction methods that have been shown to yield accurate interaction energies for small organic mols. These methods provide valuable reference information for widely-used semi-empirical and machine learning potentials, especially where exptl. information is scarce. However, agreement for systems beyond small mols. is a crucial remaining milestone for cementing the benchmark accuracy of these methods. We show that CCSD(T) and DMC interaction energies are not consistent for a set of polarizable supramols. While there is agreement for some of the complexes, in a few key systems disagreements of up to 8 kcal mol^-1 remain. These findings thus indicate that more caution is required when aiming at reproducible non-covalent interactions between extended mols.

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

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

Rauf, Abdul published the artcileQuantitative structure-property relationship of edge weighted and degree-based entropy of benzene derivatives, Quality Control of 191-07-1, the publication is International Journal of Quantum Chemistry (2022), 122(3), e26839, database is CAplus.

The topol. indexes are used to predict the phys. properties of chem. compounds It is an efficient technique in avoiding valuable and long laboratory experiments For this, we computed the weighted degree and weighted edge-based topol. indexes and developed a quant. structure-property relationship between these entropy indexes and the scaling phys. properties of benzene derivatives We developed a Maple based algorithm to compute these indexes and the correlation between topol. indexes and phys. properties have been developed with the software SPSS. Our study reveals that the redefined third Zagreb entropy ENTReZG3 is the most significant parameter and has good prediction ability for the phys. properties b.p. and mol. weight

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, Quality Control of 191-07-1.

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

Rauf, Abdul published the artcileQuantitative structure-property relationship of Ev-degree and Ve-degree based topological indices with physico-chemical properties of benzene derivatives and application, Recommanded Product: Coronene, the publication is International Journal of Quantum Chemistry (2022), 122(5), e26851, database is CAplus.

A quant. structure-property relationship study was performed for the prediction of phys. properties of 22 benzene derivatives using ev-degree and ve-degree topol. indexes. A topol. index is designed by transforming a chem. structure into a numeric number These topol. indexes correlate certain physico-chem. properties like mol. weight, enthalpy, b.p. and ¦Ð-electron energy of ¦Â-unit of benzene derivatives At first, a simple linear regression model was developed using ve-degree and ev-degree topol. indexes and the certain phys. properties of the considered benzene derivatives It is found that the atom bond connectivity index (ABC^ve) possesses the best correlating ability among several topol. indexes to predict the b.p., the ve-degree based Randic index R^ve is the best predictor of enthalpy, the ev degree based Randic index Rev is the best predictor of ¦Ð-electron energy, the sum connectivity index ¦Ö^ve is the best predictor of mol. weight Second, multiple linear regressions were used for prediction the phys. properties (mol. weight, b.p., enthalpy and ¦Ð-electron energy of ¦Â-unit) on the basis of six predictor such as M₁^¦Âve, M₂^¦Âve, GA^ve, ¦Ö^ve, R^ve, and H^ve indexes. This multi-linear regression model shows the 100% variation in ¦Ð-electron energy of ¦Â-unit. A Maple software based algorithm is used for the calculations of topol. indexes and the statistical anal. is performed with the SPSS software. The calculations of the ev and ve degree based topol. indexes of chem. structure of styrene-butadiene rubber are presented at the end to illustrate the given Maple algorithm.

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, Recommanded Product: Coronene.

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

Wang, Yiqing published the artcileNumerical analysis of very rich propagating spherical flames: Soot formation and its impact on the determination of laminar flame speed, HPLC of Formula: 191-07-1, the publication is Combustion and Flame (2022), 111860, database is CAplus.

Fuel-rich combustion is a promising technique to produce hydrogen by reforming hydrocarbons. Predictive modeling of the fuel reforming process needs a reliable chem. mechanism which is usually validated using laminar flame speed (LFS) data. While LFSs have been extensively employed to optimize mechanisms under fuel-lean, stoichiometric, and slightly fuel-rich conditions, it remains a formidable challenge to measure the LFSs of very rich mixtures (e.g., equivalence ratio ?¡Ý2) due to significant soot formation in such conditions, which leads to the LFS data under fuel-rich conditions being rather scarce. To overcome the challenge, a clear understanding of soot formation and its impact on LFS measurements is required. In this work, a series of one-dimensional outwardly propagating spherical flames (OPFs) with and without considering soot formation are simulated for rich ethylene/air mixtures (2.0¡Ü?¡Ü3.5), in order to understand soot dynamics and morphol. in the OPFs and to quantify the effects of soot formation on the determination of LFS using the OPF method under fuel-rich conditions. To this end, a detailed chem. accounting for major pathways of PAH formation up to A7 (coronene, C₂₄H₁₂) is employed and coupled with a state-of-the-art soot model considering nucleation, condensation, coagulation, surface growth, oxidation, and fragmentation. It is found that soot dynamics and morphol. are very sensitive to the change in equivalence ratio and flame radius. Specifically, surface growth and oxidation play a dominant role in soot formation/evolution and can balance each other at ? = 2.0, resulting in limited soot formation. However, the PAH-based condensation can dominate over other processes at ?¡Ý2.5 and hence a large amount of soot is observed Moreover, the maximum value of primary particle diameters would tend to a constant as the flame radius increases. The results also show that the ratio between total soot mass and the mass of burned gas, msoot/mburned, follows an exponential law given by msoot/mburned = 100.47?-3.76, implying that soot formation can be exponentially enhanced by increasing equivalence ratio. Furthermore, it is found that under very rich conditions, the presence of soot has a significant impact on the determination of LFS, which leads to the measured LFS at ? = 3.5 being 22% lower than 1D planar adiabatic flame speed. This is mainly attributed to the thermal and flow effects of soot radiation, i.e., the reduction of flame temperature and neg. flow speed of the burned gas. The above findings suggest that the impact of soot radiation should be carefully treated when determining the LFSs of rich premixed mixtures at ?¡Ý2.0.

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 C18H35NO, HPLC of Formula: 191-07-1.

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

Tang, Zeyuan published the artcileDimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene, Quality Control of 191-07-1, the publication is Journal of Chemical Physics (2022), 156(13), 134703, database is CAplus and MEDLINE.

Dimerization of polycyclic aromatic hydrocarbons (PAHs) is an important, yet poorly understood, step in the on-surface synthesis of graphene (nanoribbon), soot formation, and growth of carbonaceous dust grains in the interstellar medium (ISM). The on-surface synthesis of graphene and the growth of carbonaceous dust grains in the ISM require the chem. dimerization in which chem. bonds are formed between PAH monomers. An accurate and cheap method of exploring structure rearrangements is needed to reveal the mechanism of chem. dimerization on surfaces. This work has investigated the chem. dimerization of two dehydrogenated PAHs (coronene and pentacene) on graphene via an evolutionary algorithm augmented by machine learning surrogate potentials and a set of customized structure operators. Different dimer structures on surfaces have been successfully located by our structure search methods. Their binding energies are within the exptl. errors of temperature programmed desorption measurements. The mechanism of coronene dimer formation on graphene is further studied and discussed. (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 C12H10F2Si, Quality Control of 191-07-1.

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

Quadarella, Erica published the artcileA consistent soot nucleation model for improved prediction of strain rate sensitivity in ethylene/air counterflow flames, Category: catalysis-chemistry, the publication is Aerosol Science and Technology (2022), 56(7), 636-654, database is CAplus.

An improved consistent soot nucleation model was proposed and tested on ethylene counterflow flames at different strain rates. The main objective of the proposed model is to capture the correct strain rate sensitivity and broaden the applicability of the aerosol part of the soot model with different gas-phase kinetic mechanisms. Due to the uncertainties associated with exptl. measurements of quant. soot volume fraction (SVF), the approach’s effectiveness is mainly investigated on qual. behavior in terms of strain rate sensitivity. Starting from a dimer-based nucleation model available in literature, soot inception is described as heterogeneous collisions of polycyclic aromatic hydrocarbons (PAHs) forming an intermediate dimer. Such a model justifies the inclusion of small precursors that conciliate a satisfactory reproduction of SVF sensitivity to strain rate, while retaining the quant. accuracy of SVF prediction. The nucleation and condensation rates sensitivities are found to be regulated by the presence of the dimer to maintain the right balance with the upstream dimerization process. The heterogeneous collision model helps generalize the procedure and makes the model more adaptable to different kinetic mechanisms. Details about the inclusion of temperature-dependent sticking coefficients are also provided and found to be pivotal for a correct synergistic prediction of SVF trends and PAHs sensitivities to strain rate. The integration of important features in the soot nucleation model allows a generalized soot model free of empirical corrective factors, capturing the correct sensitivity to strain rates. Its ease of implementation and low computational cost make it suitable for turbulent flame simulations.

Aerosol Science and Technology 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

Si, Nan published the artcileFerrimagnetism and reentrant behavior in a coronene-like superlattice with double-layer, Recommanded Product: Coronene, the publication is Physica A: Statistical Mechanics and Its Applications (Amsterdam, Netherlands) (2022), 126671, database is CAplus.

Phase diagrams and temperature dependences of magnetizations in a coronene-like lattice have been studied based on the effective-field theory with correlations. For the spin-3/2 and 2 atoms in the superlattice with double-layer Ising model, both the transverse field and anisotropy are included. Novel features, such as the possibility of compensation and reentrant behaviors, are found for the ferrimagnetic properties in such systems.

Physica A: Statistical Mechanics and Its Applications (Amsterdam, Netherlands) 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 C11H22N2O4, Recommanded Product: Coronene.

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

Paenurk, Eno published the artcileSimple and efficient visualization of aromaticity: bond currents calculated from NICS values, Synthetic Route of 191-07-1, the publication is Physical Chemistry Chemical Physics (2022), 24(15), 8631-8644, database is CAplus and MEDLINE.

Aromaticity is a fundamental concept in chem., underpinning the properties and reactivity of many organic compounds and materials. The ability to easily and accurately discern aromatic behavior is key to leveraging it as a design element, yet most aromaticity metrics struggle to combine accurate quant. evaluation, intuitive interpretability, and user-friendliness. We introduce a new method, NICS2BC, which uses simple and inexpensive NICS calculations to generate information-rich and easily-interpreted bond-current graphs. We test the quant. and qual. characterizations afforded by NICS2BC for a selection of mols. of varying structural and electronic complexity, to demonstrate its accuracy and ease of anal. Moreover, we show that NICS2BC successfully identifies ring-current patterns in mols. known to be difficult cases to interpret with NICS and enables deeper understanding of local aromaticity trends, demonstrating that our method adds addnl. insight.

Physical Chemistry 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, Synthetic Route of 191-07-1.

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

Zhang, Dawei published the artcileTemplation and Concentration Drive Conversion Between a Fe^II₁₂L₁₂ Pseudoicosahedron, a Fe^II₄L₄ Tetrahedron, and a Fe^II₂L₃ Helicate, Safety of Coronene, the publication is Journal of the American Chemical Society (2022), 144(3), 1106-1112, database is CAplus and MEDLINE.

authors report the construction of three structurally distinct self-assembled architectures: Fe^II₁₂L₁₂ pseudoicosahedron 1, Fe^II₂L₃ helicate 2, and Fe^II₄L₄ tetrahedron 3, formed from a single triazatriangulenium subcomponent A under different reaction conditions. Pseudoicosahedral capsule 1 is the largest formed through subcomponent self-assembly to date, with an outer-sphere diameter of 5.4 nm and a cavity volume of 15 nm³. The outcome of self-assembly depended upon concentration, where the formation of pseudoicosahedron 1 was favored at higher concentrations, while helicate 2 exclusively formed at lower concentrations The conversion of pseudoicosahedron 1 or helicate 2 into tetrahedron 3 occurred following the addition of a CB₁₁H₁₂^– or B₁₂F₁₂^2- template.

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 C12H16O3, Safety of Coronene.

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

Steeno, Roelof published the artcileHost-guest chemistry under confinement: peeking at early self-assembly events, SDS of cas: 191-07-1, the publication is Chemical Communications (Cambridge, United Kingdom) (2022), 58(19), 3138-3141, database is CAplus and MEDLINE.

Nanoscopic lateral confinement created on a graphite surface enabled the study of embryonic stages of mol. self-assembly on solid surfaces using scanning tunneling microscopy performed at the solution/solid interface.

Chemical Communications (Cambridge, United Kingdom) 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 C19H18O2, SDS of cas: 191-07-1.

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