Reactions of chemically activated C9H9 species. Part I. The product distribution of the reaction of phenyl radicals with propyne
Literature Information
Luc Vereecken, Holger F. Bettinger, Jozef Peeters
The rate coefficient and product distribution of the reaction of phenyl radicals with propyne has been studied by transition state theory and RRKM–master equation analyses over an extended temperature and pressure range, using data from our earlier quantum chemical characterization of the potential energy surface. At very low pressures and low temperatures (<500 K), indene + H was found to be the principal products, while for combustion systems yields of 30% PhCHCCH2 + H, 30% PhCCH + CH3, 15% PhCCCH3 + H and 20% benzene + 2-propynyl (propargyl) are expected. These results indicate that the title reaction might contribute to the formation of (polycyclic) unsaturated hydrocarbons with an aromatic ring in a wide variety of reaction conditions, and could therefore play a role in the formation of PAHs in reaction conditions ranging from the low-temperature, low-pressure regime found in the Interstellar Medium, to the high-temperature conditions found in combustion systems. Extensive supporting information is available.
Related Literature
Removal of estrogens from aqueous solutions using 3D-printed polymers
Janne Frimodig, Matti Haukka
DOI: 10.1039/D3VA00159H
Polybrominated diphenyl ethers in the grey-headed gull (Larus cirrocephalus) and African sacred ibis (Threskiornis aethiopicus)
C. Emereole, R. Jansen, O. J. Okonkwo
DOI: 10.1039/D3VA00119A
Multidisciplinary approaches for enzyme biocatalysis in pharmaceuticals: protein engineering, computational biology, and nanoarchitectonics
Ronald Sluyter, Konstantin Konstantinov, Jung Ho Kim
DOI: 10.1039/D3EY00239J
Recent progress in non-fused ring electron acceptors for high performance organic solar cells
Huanhuan Gao, Chenyang Han, Xiangjian Wan, Yongsheng Chen
DOI: 10.1039/D2IM00037G
Role of polymer interactions in core–shell filaments in the mechanical properties of 3D printed objects
Jia-Ruey Ai, Seokhoon Jang, Wyatt Fink, Seong H. Kim, Bryan D. Vogt
DOI: 10.1039/D3LP00168G
Enhanced H2 production at the atomic Ni–Ce interface following methanol steam reforming
Yaqi Hu, Zhong Liang, Yabin Zhang
DOI: 10.1039/D3EY00225J
Spent coffee ground–calcium alginate biosorbent for adsorptive removal of methylene blue from aqueous solutions
Herlys Viltres, Enelio Torres-García, Amin Reza Rajabzadeh, Seshasai Srinivasan, Ricardo A. Peralta, Ilich A. Ibarra, Carolina Leyva
DOI: 10.1039/D3SU00365E
You might also like
How should waste containing (6-Bromo-2-naphthyl)oxy](dimethyl)(2-methyl-2-propanyl)silane be handled?
Waste containing (6-Bromo-2-naphthyl)oxy](dimethyl)(2-methyl-2-propanyl)silane (...
How is 7-Fluoro-4-isoquinolinecarboxylic acid (CAS: 1841081-40-0) typically synthesized?
7-Fluoro-4-isoquinolinecarboxylic acid can be synthesized via a multi-step proce...
What are the physical and chemical properties of 2,3,5,6-Tetrabromothieno[3,2-b]thiophene (CAS: 124638-53-5)?
2,3,5,6-Tetrabromothieno[3,2-b]thiophene is a crystalline compound with a high m...
Is 1-[4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide (CAS: 1542705-92-9) safe?
1-[4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indol...
What is the market or research trend for imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3,4-dihydro-3-methyl-4-oxo- (CAS: 113942-30-6)?
The market for imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3,4-dihydro-3...
What is 3-(Triisopropylsilyl)propiolaldehyde (CAS: 163271-80-5)?
3-(Triisopropylsilyl)propiolaldehyde is a synthetic organic compound with the CA...
What regulatory guidelines apply to 6-Nitro-2H-1,4-benzoxazin-3(4H)-one (CAS: 81721-87-1)?
6-Nitro-2H-1,4-benzoxazin-3(4H)-one (CAS: 81721-87-1) is subject to various regu...
How should waste containing (3-Fluorophenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)acetic acid (CAS: 885272-91-3) be handled?
Waste containing (3-Fluorophenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piper...
What are the physical and chemical properties of N,N'-4,4'-Biphenyldiyldiisonicotinamide (CAS: 55119-40-9)?
N,N'-4,4'-Biphenyldiyldiisonicotinamide is a white crystalline solid with a mole...
What industries use 6-Bromo-8-fluoro-2-quinazolinol (CAS: 1036756-15-6)?
6-Bromo-8-fluoro-2-quinazolinol is primarily used in the pharmaceutical industry...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![2,2'-{2,2-Propanediylbis[(2,6-dibromo-4,1-phenylene)oxy]}diethanol structure 2,2'-{2,2-Propanediylbis[(2,6-dibromo-4,1-phenylene)oxy]}diethanol structure](https://static.chemtradehub.com/structs/416/4162-45-2-b3d6.webp)


