Ozonolysis of 3-carene in the atmosphere. Formation mechanism of hydroxyl radical and secondary ozonides
Literature Information
Lingyu Wang, Yuhong Liu
The gas-phase ozonolysis mechanism of 3-carene is investigated using high level quantum chemistry and kinetic calculations. The reaction follows the Criegee mechanism with an initial addition of O3 to the CC bond, followed by a chain of unimolecular isomerizations, as 3-carene + O3 → POZs (primary ozonides) → CIs (Criegee intermediates, 4 conformers) → Ps (products). In the course of the reaction, a large excess of energy retained in the POZs* lead to the prompt unimolecular processes in POZs*, CIs*, and Ps*, and only ∼4% of CIs* could be stabilized by collision at 298 K and 760 Torr. From RRKM-ME calculations, the VHPs* could further dissociate to vinoxy-type radical and OH radical, the SOZs* could isomerize to 3-caronic acid, and DIOs* could be stabilized via collision. The fractional yield of OH radical, in the range of 0.56 to 0.59, agrees reasonably well with the previously measured value of 1.06 (with an uncertainty factor of 1.5).
Related Literature
Nickeladihydrofuran. Key intermediate for nickel-catalyzed reaction of alkyne and aldehyde
Sensuke Ogoshi, Tomoya Arai, Masato Ohashi, Hideo Kurosawa
DOI: 10.1039/B717261C
Ionic liquids enable electrospray ionisation mass spectrometry in hexane
Matthew A. Henderson, J. Scott McIndoe
DOI: 10.1039/B606938J
Inhibition of C(2)-H/D exchange of a bis(imidazolium) dication upon complexation with cucubit[7]uril
Ruibing Wang, Lina Yuan, Donal H. Macartney
DOI: 10.1039/B605919H
Eight coordination with bis(bidentate) bridging ligands: zeolitic topology versus square grid networks
Jian-Yong Zhang, Ai-Ling Cheng, Qi Yue, Wei-Wei Sun, En-Qing Gao
DOI: 10.1039/B717233H
Elusive AuF in the solid state as accessed via high pressure comproportionation‡
Dominik Kurzydłowski
DOI: 10.1039/B716705A
Fabrication of zeolite-4A membranes on a catalyst particle level
Yijun Zhong, Mengfei Luo, Yunlong Xie, Weidong Zhu
DOI: 10.1039/B603128E
Lithium amide conjugate addition for the asymmetric synthesis of 3-aminopyrrolidines
Stephen G. Davies, A. Christopher Garner, Euan C. Goddard, Dennis Kruchinin, Paul M. Roberts, Humberto Rodriguez-Solla, Andrew D. Smith
DOI: 10.1039/B604835H
The first soluble conjugated poly(2,6-anthrylene): synthesis and properties
Weibin Cui, Yubo Wu, Hongkun Tian, Yanhou Geng, Fosong Wang
DOI: 10.1039/B713463K
Enantioselective synthesis of α-terpineol and nephthenol by intramolecular acyloxazolidinone enolate alkylations
Yinghua Jin, Robert M. Coates
DOI: 10.1039/B605346G
You might also like
Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?
When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...
How should (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1~6,9~.0~2,7~]tetracosa-2,5,7,14-tetraen-4-one (CAS: 183202-73-5) be stored?
This compound should be stored in a cool, dry place away from direct sunlight. I...
How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?
3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...
How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?
5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...
What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?
2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...
What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?
3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...
Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?
Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...
Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?
Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...
What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?
3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...
What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?
When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...
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.










![(2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylselanyl)butanoic acid structure (2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylselanyl)butanoic acid structure](https://static.chemtradehub.com/structs/121/1217852-49-7-f252.webp)



